2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid

C16H21NO3 — CID 57066240

IUPAC2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid
SMILESNCC1CCC(C(=O)c2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H21NO3/c17-10-11-5-7-12(8-6-11)16(20)14-4-2-1-3-13(14)9-15(18)19/h1-4,11-12H,5-10,17H2,(H,18,19)
InChIKeyZYIYORDAZXNEFE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid

2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid (PubChem CID 57066240) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid
PubChem CID57066240
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid
SMILESNCC1CCC(C(=O)c2ccccc2CC(=O)O)CC1
InChIInChI=1S/C16H21NO3/c17-10-11-5-7-12(8-6-11)16(20)14-4-2-1-3-13(14)9-15(18)19/h1-4,11-12H,5-10,17H2,(H,18,19)
InChIKeyZYIYORDAZXNEFE-UHFFFAOYSA-N
XLogP2.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[(2-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 79526884
[2-(2-aminoethyl)phenyl]-(oxan-4-yl)methanone
CID 116577414
4-(aminomethyl)-N-(benzenesulfonyl)cyclohexane-1-carboxamide
CID 75277368
(2-chlorophenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525379
cyclopropyl-(2-hydroxyphenyl)methanone
CID 14638095
[4-(aminomethyl)cyclohexyl]-(4-bromothiophen-3-yl)methanone
CID 116592489
(4-ethylcyclohexyl)-(2-methylphenyl)methanone
CID 64774174
cyclopropyl-(2-fluorophenyl)methanone
CID 22750154
[4-(aminomethyl)cyclohexyl]-(3,5-difluorophenyl)methanone
CID 116592503
2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid
CID 81313103
[2-(azetidin-1-ylmethyl)phenyl]-cyclohexylmethanone
CID 24725341
4-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79511106

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid (CID 57066240) is 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid is NCC1CCC(C(=O)c2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid?
The InChIKey is ZYIYORDAZXNEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c17-10-11-5-7-12(8-6-11)16(20)14-4-2-1-3-13(14)9-15(18)19/h1-4,11-12H,5-10,17H2,(H,18,19).
What are the key properties of 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid?
2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid has a molecular weight of 275.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetic acid is sourced from PubChem (CID 57066240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).