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

C18H35NO2 — CID 107871535

IUPAC2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)C1CCCCCC1C(=O)O
InChIInChI=1S/C18H35NO2/c1-14(2)10-12-19(13-11-15(3)4)17-9-7-5-6-8-16(17)18(20)21/h14-17H,5-13H2,1-4H3,(H,20,21)
InChIKeyNISFQXJGANWSMF-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.41
Rot. Bonds8

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

2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 107871535) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid
PubChem CID107871535
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)C1CCCCCC1C(=O)O
InChIInChI=1S/C18H35NO2/c1-14(2)10-12-19(13-11-15(3)4)17-9-7-5-6-8-16(17)18(20)21/h14-17H,5-13H2,1-4H3,(H,20,21)
InChIKeyNISFQXJGANWSMF-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 107871527
2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 63074557
2-(dipropylamino)cyclopentane-1-carboxylic acid
CID 63067720
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
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
2-[methyl(2-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 63067749
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
2-[2-(dimethylamino)ethyl-propylamino]cyclopentane-1-carboxylic acid
CID 55147863

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid (CID 107871535) is 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid is CC(C)CCN(CCC(C)C)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is NISFQXJGANWSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-14(2)10-12-19(13-11-15(3)4)17-9-7-5-6-8-16(17)18(20)21/h14-17H,5-13H2,1-4H3,(H,20,21).
What are the key properties of 2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid?
2-[bis(3-methylbutyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 297.48 g/mol, XLogP of 4.41, 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]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107871535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).