2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid

C15H22N2O2 — CID 113419748

IUPAC2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1CCCCC1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-17(10-11-5-3-2-4-6-11)12-7-8-13(15(18)19)14(16)9-12/h7-9,11H,2-6,10,16H2,1H3,(H,18,19)
InChIKeyFIRQFADAWCFBST-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.98
Rot. Bonds4

About 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid

2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid (PubChem CID 113419748) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
PubChem CID113419748
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1CCCCC1)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-17(10-11-5-3-2-4-6-11)12-7-8-13(15(18)19)14(16)9-12/h7-9,11H,2-6,10,16H2,1H3,(H,18,19)
InChIKeyFIRQFADAWCFBST-UHFFFAOYSA-N
XLogP2.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
CID 104500754
2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
CID 113419827
methyl 2-amino-5-[cyclohexylmethyl(methyl)amino]benzoate
CID 63423207
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 104500356
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
CID 113419627
2-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 61446190
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
1-[2-amino-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanone
CID 104528515
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid (CID 113419748) is 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid is CN(CC1CCCCC1)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid?
The InChIKey is FIRQFADAWCFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(10-11-5-3-2-4-6-11)12-7-8-13(15(18)19)14(16)9-12/h7-9,11H,2-6,10,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid?
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 113419748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).