2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc

C93H108FN9O20Zn — CID 157294481

IUPAC2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc(N)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc(N)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc([N+](=O)[O-])c(F)c1.CCOC(=O)c1ccc([N+](=O)[O-])c(NCc2ccccc2O)c1.NCc1ccccc1O.O=C1CCCCC1.[Zn]
InChIInChI=1S/C23H29NO3.C16H16N2O5.2C16H18N2O3.C9H8FNO4.C7H9NO.C6H10O.Zn/c1-2-27-23(26)19-13-12-18(14-17-8-4-3-5-9-17)21(15-19)24-16-20-10-6-7-11-22(20)25;1-2-23-16(20)11-7-8-14(18(21)22)13(9-11)17-10-12-5-3-4-6-15(12)19;2*1-2-21-16(20)11-7-8-13(17)14(9-11)18-10-12-5-3-4-6-15(12)19;1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6;8-5-6-3-1-2-4-7(6)9;7-6-4-2-1-3-5-6;/h6-7,10-13,15,17,24-25H,2-5,8-9,14,16H2,1H3;3-9,17,19H,2,10H2,1H3;2*3-9,18-19H,2,10,17H2,1H3;3-5H,2H2,1H3;1-4,9H,5,8H2;1-5H2;
InChIKeyBBENFOVUKPFMQK-UHFFFAOYSA-N
MW1756.32 g/mol
LogP18.20
Rot. Bonds27

About 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc

2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc (PubChem CID 157294481) has the molecular formula C93H108FN9O20Zn and a molecular weight of 1756.32 g/mol. Its IUPAC name is 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc.

Molecular Properties

Compound Name2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc
PubChem CID157294481
Molecular FormulaC93H108FN9O20Zn
Molecular Weight1756.32 g/mol
Exact Mass1753.70
IUPAC Name2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc
SMILESCCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc(N)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc(N)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc([N+](=O)[O-])c(F)c1.CCOC(=O)c1ccc([N+](=O)[O-])c(NCc2ccccc2O)c1.NCc1ccccc1O.O=C1CCCCC1.[Zn]
InChIInChI=1S/C23H29NO3.C16H16N2O5.2C16H18N2O3.C9H8FNO4.C7H9NO.C6H10O.Zn/c1-2-27-23(26)19-13-12-18(14-17-8-4-3-5-9-17)21(15-19)24-16-20-10-6-7-11-22(20)25;1-2-23-16(20)11-7-8-14(18(21)22)13(9-11)17-10-12-5-3-4-6-15(12)19;2*1-2-21-16(20)11-7-8-13(17)14(9-11)18-10-12-5-3-4-6-15(12)19;1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6;8-5-6-3-1-2-4-7(6)9;7-6-4-2-1-3-5-6;/h6-7,10-13,15,17,24-25H,2-5,8-9,14,16H2,1H3;3-9,17,19H,2,10H2,1H3;2*3-9,18-19H,2,10,17H2,1H3;3-5H,2H2,1H3;1-4,9H,5,8H2;1-5H2;
InChIKeyBBENFOVUKPFMQK-UHFFFAOYSA-N
XLogP18.20
TPSA462.18 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.32
LogP ≤ 518.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc with MolForge

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Related Compounds

ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
(2-fluorophenyl)methyl 3-fluoro-4-nitrobenzoate
CID 63118911
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
cycloheptyl 3-fluoro-4-nitrobenzoate
CID 63118950
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 3-[3-(2-fluoro-4-phenylphenyl)propanoylamino]-4-nitrobenzoate
CID 22116616
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc?
The IUPAC name of 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc (CID 157294481) is 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc.
What is the SMILES notation for 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc?
The canonical SMILES for 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc is CCOC(=O)c1ccc(CC2CCCCC2)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc(N)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc(N)c(NCc2ccccc2O)c1.CCOC(=O)c1ccc([N+](=O)[O-])c(F)c1.CCOC(=O)c1ccc([N+](=O)[O-])c(NCc2ccccc2O)c1.NCc1ccccc1O.O=C1CCCCC1.[Zn].
What is the InChIKey of 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc?
The InChIKey is BBENFOVUKPFMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.C16H16N2O5.2C16H18N2O3.C9H8FNO4.C7H9NO.C6H10O.Zn/c1-2-27-23(26)19-13-12-18(14-17-8-4-3-5-9-17)21(15-19)24-16-20-10-6-7-11-22(20)25;1-2-23-16(20)11-7-8-14(18(21)22)13(9-11)17-10-12-5-3-4-6-15(12)19;2*1-2-21-16(20)11-7-8-13(17)14(9-11)18-10-12-5-3-4-6-15(12)19;1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6;8-5-6-3-1-2-4-7(6)9;7-6-4-2-1-3-5-6;/h6-7,10-13,15,17,24-25H,2-5,8-9,14,16H2,1H3;3-9,17,19H,2,10H2,1H3;2*3-9,18-19H,2,10,17H2,1H3;3-5H,2H2,1H3;1-4,9H,5,8H2;1-5H2;.
What are the key properties of 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc?
2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc has a molecular weight of 1756.32 g/mol, XLogP of 18.20, 27 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)phenol;cyclohexanone;bis(ethyl 4-amino-3-[(2-hydroxyphenyl)methylamino]benzoate);ethyl 4-(cyclohexylmethyl)-3-[(2-hydroxyphenyl)methylamino]benzoate;ethyl 3-fluoro-4-nitrobenzoate;ethyl 3-[(2-hydroxyphenyl)methylamino]-4-nitrobenzoate;zinc is sourced from PubChem (CID 157294481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).