2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid

C16H24N2O2 — CID 115463093

IUPAC2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid
SMILESCN(Cc1ccccc1CC(=O)O)C1CCC(N)CC1
InChIInChI=1S/C16H24N2O2/c1-18(15-8-6-14(17)7-9-15)11-13-5-3-2-4-12(13)10-16(19)20/h2-5,14-15H,6-11,17H2,1H3,(H,19,20)
InChIKeyUCTXUGYYBSADRA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.02
Rot. Bonds5

About 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid

2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid (PubChem CID 115463093) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid
PubChem CID115463093
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid
SMILESCN(Cc1ccccc1CC(=O)O)C1CCC(N)CC1
InChIInChI=1S/C16H24N2O2/c1-18(15-8-6-14(17)7-9-15)11-13-5-3-2-4-12(13)10-16(19)20/h2-5,14-15H,6-11,17H2,1H3,(H,19,20)
InChIKeyUCTXUGYYBSADRA-UHFFFAOYSA-N
XLogP2.02
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[4-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 118815979
N-(4-aminocyclohexyl)-N-methyl-2-phenylacetamide
CID 79121383
4-N-[(2,3-dichlorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79122016
2-[[(4-aminocyclohexyl)-methylamino]methyl]-4-chlorophenol
CID 79114977
4-N-[(2-chloro-3-pyridinyl)methyl]-4-N-methylcyclohexane-1,4-diamine
CID 79121431
3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoic acid
CID 79120845
4-N-methyl-4-N-[(2-methylquinolin-4-yl)methyl]cyclohexane-1,4-diamine
CID 79233798
2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid
CID 81313103
4-N-[(4-fluorophenyl)methyl]-4-N-methylcyclohexane-1,4-diamine;bis(2,2,2-trifluoroacetic acid)
CID 162320041
methyl 3-[(4-aminocyclohexyl)-methylamino]-2-phenylpropanoate
CID 79114920
N-(4-aminocyclohexyl)-N-ethylbenzamide
CID 79116189
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid (CID 115463093) is 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid is CN(Cc1ccccc1CC(=O)O)C1CCC(N)CC1.
What is the InChIKey of 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid?
The InChIKey is UCTXUGYYBSADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(15-8-6-14(17)7-9-15)11-13-5-3-2-4-12(13)10-16(19)20/h2-5,14-15H,6-11,17H2,1H3,(H,19,20).
What are the key properties of 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid?
2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid has a molecular weight of 276.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-aminocyclohexyl)-methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115463093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).