adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate

C171H212ClN11O18 — CID 160955909

IUPACadamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N(Cc2ccccc2)Cc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2.C20H25NO4.C20H27NO2.C10H17N.C9H8ClNO4/c1-2-37-33(36)30-13-14-31(22-34-19-27-15-28(20-34)17-29(16-27)21-34)32(18-30)35(23-25-9-5-3-6-10-25)24-26-11-7-4-8-12-26;1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-14,18,27-29H,2,15-17,19-24H2,1H3;3-9,13,20-22,28H,2,10-12,14-18H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3;6-10H,1-5,11H2;3-5H,2H2,1H3
InChIKeySWJOVKDLKQBISY-UHFFFAOYSA-N
MW2745.09 g/mol
LogP37.65
Rot. Bonds42

About adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate

adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate (PubChem CID 160955909) has the molecular formula C171H212ClN11O18 and a molecular weight of 2745.09 g/mol. Its IUPAC name is adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Nameadamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate
PubChem CID160955909
Molecular FormulaC171H212ClN11O18
Molecular Weight2745.09 g/mol
Exact Mass2742.57
IUPAC Nameadamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N(Cc2ccccc2)Cc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2.C20H25NO4.C20H27NO2.C10H17N.C9H8ClNO4/c1-2-37-33(36)30-13-14-31(22-34-19-27-15-28(20-34)17-29(16-27)21-34)32(18-30)35(23-25-9-5-3-6-10-25)24-26-11-7-4-8-12-26;1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-14,18,27-29H,2,15-17,19-24H2,1H3;3-9,13,20-22,28H,2,10-12,14-18H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3;6-10H,1-5,11H2;3-5H,2H2,1H3
InChIKeySWJOVKDLKQBISY-UHFFFAOYSA-N
XLogP37.65
TPSA400.42 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002745.09
LogP ≤ 537.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate?
The IUPAC name of adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate (CID 160955909) is adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate is CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N(Cc2ccccc2)Cc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(N)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccccc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncc2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c(NCc2ccncn2)c1.CCOC(=O)c1ccc(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate?
The InChIKey is SWJOVKDLKQBISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO2.C27H33NO2.C26H32N2O2.C25H31N3O2.C20H25NO4.C20H27NO2.C10H17N.C9H8ClNO4/c1-2-37-33(36)30-13-14-31(22-34-19-27-15-28(20-34)17-29(16-27)21-34)32(18-30)35(23-25-9-5-3-6-10-25)24-26-11-7-4-8-12-26;1-2-30-26(29)23-8-9-24(25(13-23)28-18-19-6-4-3-5-7-19)17-27-14-20-10-21(15-27)12-22(11-20)16-27;1-2-30-25(29)22-3-4-23(24(12-22)28-17-18-5-7-27-8-6-18)16-26-13-19-9-20(14-26)11-21(10-19)15-26;1-2-30-24(29)20-3-4-21(23(10-20)27-15-22-5-6-26-16-28-22)14-25-11-17-7-18(12-25)9-19(8-17)13-25;1-2-25-19(22)16-3-4-17(18(8-16)21(23)24)12-20-9-13-5-14(10-20)7-15(6-13)11-20;1-2-23-19(22)16-3-4-17(18(21)8-16)12-20-9-13-5-14(10-20)7-15(6-13)11-20;11-10-8-2-6-1-7(4-8)5-9(10)3-6;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-14,18,27-29H,2,15-17,19-24H2,1H3;3-9,13,20-22,28H,2,10-12,14-18H2,1H3;3-8,12,19-21,28H,2,9-11,13-17H2,1H3;3-6,10,16-19,27H,2,7-9,11-15H2,1H3;3-4,8,13-15H,2,5-7,9-12H2,1H3;3-4,8,13-15H,2,5-7,9-12,21H2,1H3;6-10H,1-5,11H2;3-5H,2H2,1H3.
What are the key properties of adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate?
adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate has a molecular weight of 2745.09 g/mol, XLogP of 37.65, 42 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-2-amine;ethyl 4-(1-adamantylmethyl)-3-aminobenzoate;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(dibenzylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-nitrobenzoate;ethyl 4-(1-adamantylmethyl)-3-(pyridin-4-ylmethylamino)benzoate;ethyl 4-(1-adamantylmethyl)-3-(pyrimidin-4-ylmethylamino)benzoate;ethyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 160955909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).