2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid

C17H33NO2 — CID 107871527

IUPAC2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)C1CCCCC1C(=O)O
InChIInChI=1S/C17H33NO2/c1-13(2)9-11-18(12-10-14(3)4)16-8-6-5-7-15(16)17(19)20/h13-16H,5-12H2,1-4H3,(H,19,20)
InChIKeyXHJWNVIXLKZENQ-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.02
Rot. Bonds8

About 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid

2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 107871527) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
PubChem CID107871527
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)C1CCCCC1C(=O)O
InChIInChI=1S/C17H33NO2/c1-13(2)9-11-18(12-10-14(3)4)16-8-6-5-7-15(16)17(19)20/h13-16H,5-12H2,1-4H3,(H,19,20)
InChIKeyXHJWNVIXLKZENQ-UHFFFAOYSA-N
XLogP4.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid
CID 107871535
2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 63074557
2-(dipropylamino)cyclopentane-1-carboxylic acid
CID 63067720
2-[methyl(2-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 63067749
2-[propan-2-yl(propyl)amino]cycloheptane-1-carboxylic acid
CID 63068949
2-[methyl(4-methylpentan-2-yl)amino]cycloheptane-1-carboxylic acid
CID 55146706
2-[methyl(2-methylbutyl)amino]cycloheptane-1-carboxylic acid
CID 63067917
2-[1-(dimethylamino)propan-2-yl-ethylamino]cyclohexane-1-carboxylic acid
CID 103191967
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
4-[ethyl(3-methylbutyl)amino]oxolane-3-carboxylic acid
CID 66245116
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
2-[propan-2-yl(propyl)amino]cyclopentane-1-carboxylic acid
CID 63068946

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid (CID 107871527) is 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid is CC(C)CCN(CCC(C)C)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is XHJWNVIXLKZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-13(2)9-11-18(12-10-14(3)4)16-8-6-5-7-15(16)17(19)20/h13-16H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 283.46 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107871527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).