2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid

C18H27NO2 — CID 103257924

IUPAC2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
SMILESC[C@@H](NCc1ccc(CC(=O)O)cc1)C1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-14(17-6-4-2-3-5-7-17)19-13-16-10-8-15(9-11-16)12-18(20)21/h8-11,14,17,19H,2-7,12-13H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyJFDRWWLQSDYHRO-CQSZACIVSA-N
MW289.42 g/mol
LogP3.76
Rot. Bonds6

About 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid

2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid (PubChem CID 103257924) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
PubChem CID103257924
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
SMILESC[C@@H](NCc1ccc(CC(=O)O)cc1)C1CCCCCC1
InChIInChI=1S/C18H27NO2/c1-14(17-6-4-2-3-5-7-17)19-13-16-10-8-15(9-11-16)12-18(20)21/h8-11,14,17,19H,2-7,12-13H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyJFDRWWLQSDYHRO-CQSZACIVSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623
(1S)-1-cyclohexyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81387895
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81390306
(1R)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81388470
(1R)-1-cyclopentyl-N-[(4-methylphenyl)methyl]ethanamine
CID 81394920
(1S)-1-cyclopentyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81386101
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
4-[(1-cyclohexylethylamino)methyl]-N,N-dimethylaniline
CID 43769966
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid (CID 103257924) is 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid is C[C@@H](NCc1ccc(CC(=O)O)cc1)C1CCCCCC1.
What is the InChIKey of 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid?
The InChIKey is JFDRWWLQSDYHRO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(17-6-4-2-3-5-7-17)19-13-16-10-8-15(9-11-16)12-18(20)21/h8-11,14,17,19H,2-7,12-13H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid has a molecular weight of 289.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).