2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid

C13H25NO2 — CID 63068922

IUPAC2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCCCN(C)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-4-5-8-14(3)12-9-10(2)6-7-11(12)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyVNHABQJKVPOTNN-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds5

About 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid

2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63068922) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID63068922
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCCCCN(C)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-4-5-8-14(3)12-9-10(2)6-7-11(12)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyVNHABQJKVPOTNN-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dibutylamino)-4-methylcyclohexane-1-carboxylic acid
CID 63067550
2-[cyclopropylmethyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63068292
2-[methyl(propyl)amino]-4-phenylcyclohexane-1-carboxylic acid
CID 63066865
4-methyl-2-[methyl(oxan-4-ylmethyl)amino]cyclohexane-1-carboxylic acid
CID 63705687
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975228
4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 63068320
2-[2-(dimethylamino)ethyl-methylamino]-4-propylcyclohexane-1-carboxylic acid
CID 63725690
4-methyl-2-[methyl(3-methylbutan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 63068114
2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carboxylic acid
CID 55226608
2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
CID 63072994
4-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]cyclohexane-1-carboxylic acid
CID 55172406
2-amino-N,N-dibutyl-5-methylcyclohexane-1-carboxamide
CID 65456425

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 63068922) is 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid is CCCCN(C)C1CC(C)CCC1C(=O)O.
What is the InChIKey of 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VNHABQJKVPOTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-8-14(3)12-9-10(2)6-7-11(12)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid?
2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).