3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid

C19H29NO2 — CID 175398959

IUPAC3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid
SMILESCC1CCCC(CN(c2ccccc2)C(C(=O)O)C(C)C)C1
InChIInChI=1S/C19H29NO2/c1-14(2)18(19(21)22)20(17-10-5-4-6-11-17)13-16-9-7-8-15(3)12-16/h4-6,10-11,14-16,18H,7-9,12-13H2,1-3H3,(H,21,22)
InChIKeyBJSDCKQXJJBALO-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.43
Rot. Bonds6

About 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid

3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid (PubChem CID 175398959) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid
PubChem CID175398959
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid
SMILESCC1CCCC(CN(c2ccccc2)C(C(=O)O)C(C)C)C1
InChIInChI=1S/C19H29NO2/c1-14(2)18(19(21)22)20(17-10-5-4-6-11-17)13-16-9-7-8-15(3)12-16/h4-6,10-11,14-16,18H,7-9,12-13H2,1-3H3,(H,21,22)
InChIKeyBJSDCKQXJJBALO-UHFFFAOYSA-N
XLogP4.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-[(3-methylcyclohexyl)methyl]-2-phenylacetamide
CID 103795876
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
2-[methyl-(3-methylcyclohexyl)amino]-2-phenylacetic acid
CID 61446146
[2-tert-butyl-5-[(3-methylcyclohexyl)methyl]phenyl]-(2-propan-2-ylphenyl)methanone
CID 58367689
2-[cyclopropyl-[2-(3-methylcyclohexyl)ethyl]amino]propanoic acid
CID 122100553
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
2-amino-N-(cyclobutylmethyl)-N-phenylacetamide;hydrochloride
CID 119337195
2-[tert-butyl-[(3-methylcyclohexyl)methyl]amino]acetic acid
CID 79268970
N-(2-hydroxyethyl)-2-(3-methylcyclohexyl)-N-(2-phenylethyl)acetamide
CID 86943443
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
2-[2-[[2-(3-methylcyclohexyl)acetyl]amino]phenyl]acetic acid
CID 119218559
2-[methyl-(3-methylcyclohexyl)amino]-1-phenylethanone
CID 61446014

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid?
The IUPAC name of 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid (CID 175398959) is 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid?
The canonical SMILES for 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid is CC1CCCC(CN(c2ccccc2)C(C(=O)O)C(C)C)C1.
What is the InChIKey of 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid?
The InChIKey is BJSDCKQXJJBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-14(2)18(19(21)22)20(17-10-5-4-6-11-17)13-16-9-7-8-15(3)12-16/h4-6,10-11,14-16,18H,7-9,12-13H2,1-3H3,(H,21,22).
What are the key properties of 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid?
3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid has a molecular weight of 303.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[N-[(3-methylcyclohexyl)methyl]anilino]butanoic acid is sourced from PubChem (CID 175398959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).