4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid

C17H25NO2 — CID 81389676

IUPAC4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1)C1CCCCCC1
InChIInChI=1S/C17H25NO2/c1-13(15-6-4-2-3-5-7-15)18-12-14-8-10-16(11-9-14)17(19)20/h8-11,13,15,18H,2-7,12H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyKOQZNROAHCVUEK-CYBMUJFWSA-N
MW275.39 g/mol
LogP3.83
Rot. Bonds5

About 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid

4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid (PubChem CID 81389676) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
PubChem CID81389676
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1)C1CCCCCC1
InChIInChI=1S/C17H25NO2/c1-13(15-6-4-2-3-5-7-15)18-12-14-8-10-16(11-9-14)17(19)20/h8-11,13,15,18H,2-7,12H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyKOQZNROAHCVUEK-CYBMUJFWSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
(1S)-1-cyclohexyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81387895
4-[[[(1R)-1-cyclohexylethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700240
4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
CID 122031433
(1S)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81390306
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
(1R)-1-cycloheptyl-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 81388470
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
(1S)-1-cyclopentyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81386101
(1R)-1-cyclopentyl-N-[(4-methylphenyl)methyl]ethanamine
CID 81394920
4-[(1-cyclohexylethylamino)methyl]-N,N-dimethylaniline
CID 43769966
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid (CID 81389676) is 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid is C[C@@H](NCc1ccc(C(=O)O)cc1)C1CCCCCC1.
What is the InChIKey of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid?
The InChIKey is KOQZNROAHCVUEK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(15-6-4-2-3-5-7-15)18-12-14-8-10-16(11-9-14)17(19)20/h8-11,13,15,18H,2-7,12H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid?
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 81389676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).