4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid

C18H27NO2 — CID 79529940

IUPAC4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NCC1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-13(2)17(15-6-4-3-5-7-15)19-12-14-8-10-16(11-9-14)18(20)21/h3-7,13-14,16-17,19H,8-12H2,1-2H3,(H,20,21)
InChIKeyGJWCZDFWEHOFML-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.86
Rot. Bonds6

About 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529940) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79529940
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(NCC1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-13(2)17(15-6-4-3-5-7-15)19-12-14-8-10-16(11-9-14)18(20)21/h3-7,13-14,16-17,19H,8-12H2,1-2H3,(H,20,21)
InChIKeyGJWCZDFWEHOFML-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-ethylcyclohexyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 63451644
2-methyl-1-phenyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79707906
3-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclobutan-1-ol
CID 66004568
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43225625
2-methyl-N-(oxan-3-ylmethyl)-1-phenylpropan-1-amine
CID 54905602
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532149
4-[[1-(2-fluorophenyl)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964080
4-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532822
4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532413
4-[(1-thiophen-2-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532736
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964098

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79529940) is 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)C(NCC1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GJWCZDFWEHOFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)17(15-6-4-3-5-7-15)19-12-14-8-10-16(11-9-14)18(20)21/h3-7,13-14,16-17,19H,8-12H2,1-2H3,(H,20,21).
What are the key properties of 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).