adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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

C137H171ClN10O18 — CID 159940934

IUPACadamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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(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(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33NO2.C26H32N2O2.C25H31N3O2.2C20H25NO4.C10H17N.C9H8ClNO4/c1-2-30-26(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;2*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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-9,13,20-22,28H,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;2*3-4,8,13-15H,2,5-7,9-12H2,1H3;7-9H,1-6,11H2;3-5H,2H2,1H3
InChIKeyOAWGQFKPGUFPOM-UHFFFAOYSA-N
MW2281.38 g/mol
LogP30.29
Rot. Bonds34

About adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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 159940934) has the molecular formula C137H171ClN10O18 and a molecular weight of 2281.38 g/mol. Its IUPAC name is adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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 CID159940934
Molecular FormulaC137H171ClN10O18
Molecular Weight2281.38 g/mol
Exact Mass2279.25
IUPAC Nameadamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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(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(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33NO2.C26H32N2O2.C25H31N3O2.2C20H25NO4.C10H17N.C9H8ClNO4/c1-2-30-26(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;2*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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-9,13,20-22,28H,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;2*3-4,8,13-15H,2,5-7,9-12H2,1H3;7-9H,1-6,11H2;3-5H,2H2,1H3
InChIKeyOAWGQFKPGUFPOM-UHFFFAOYSA-N
XLogP30.29
TPSA388.00 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002281.38
LogP ≤ 530.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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 159940934) is adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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(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(CC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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 OAWGQFKPGUFPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2.C26H32N2O2.C25H31N3O2.2C20H25NO4.C10H17N.C9H8ClNO4/c1-2-30-26(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;2*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;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-9,13,20-22,28H,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;2*3-4,8,13-15H,2,5-7,9-12H2,1H3;7-9H,1-6,11H2;3-5H,2H2,1H3.
What are the key properties of adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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 2281.38 g/mol, XLogP of 30.29, 34 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;ethyl 4-(1-adamantylmethyl)-3-(benzylamino)benzoate;bis(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 159940934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).