2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid

C15H19BrN2O3 — CID 115437697

IUPAC2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCCC1
InChIInChI=1S/C15H19BrN2O3/c16-10-4-5-11(13(19)20)12(8-10)18-14(21)15(9-17)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9,17H2,(H,18,21)(H,19,20)
InChIKeyVTIZLVFGWQOZOX-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.99
Rot. Bonds4

About 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid

2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid (PubChem CID 115437697) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
PubChem CID115437697
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCCC1
InChIInChI=1S/C15H19BrN2O3/c16-10-4-5-11(13(19)20)12(8-10)18-14(21)15(9-17)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9,17H2,(H,18,21)(H,19,20)
InChIKeyVTIZLVFGWQOZOX-UHFFFAOYSA-N
XLogP2.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
1-(aminomethyl)-N-(2,4-dibromophenyl)cycloheptane-1-carboxamide
CID 115443809
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)cycloheptane-1-carboxamide
CID 115444052
1-(aminomethyl)-N-(4-bromo-2-methylphenyl)cyclopentane-1-carboxamide
CID 81484278
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
1-(aminomethyl)-N-(5-bromo-2-cyanophenyl)cyclobutane-1-carboxamide
CID 107798245
4-bromo-2-[(2-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 104596607
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
4-bromo-2-[(1-methylcyclohexyl)methylamino]benzoic acid
CID 114095147
1-(aminomethyl)-N-(4-bromophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670345

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid (CID 115437697) is 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid is NCC1(C(=O)Nc2cc(Br)ccc2C(=O)O)CCCCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid?
The InChIKey is VTIZLVFGWQOZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-10-4-5-11(13(19)20)12(8-10)18-14(21)15(9-17)6-2-1-3-7-15/h4-5,8H,1-3,6-7,9,17H2,(H,18,21)(H,19,20).
What are the key properties of 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid?
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 115437697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).