1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one

C14H23NO — CID 135128721

IUPAC1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=CC=CCC1NCCC(C)C
InChIInChI=1S/C14H23NO/c1-4-14(16)12-7-5-6-8-13(12)15-10-9-11(2)3/h5-7,11,13,15H,4,8-10H2,1-3H3
InChIKeyRLWOAKIKBKPXEG-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.86
Rot. Bonds6

About 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one

1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one (PubChem CID 135128721) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one
PubChem CID135128721
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one
SMILESCCC(=O)C1=CC=CCC1NCCC(C)C
InChIInChI=1S/C14H23NO/c1-4-14(16)12-7-5-6-8-13(12)15-10-9-11(2)3/h5-7,11,13,15H,4,8-10H2,1-3H3
InChIKeyRLWOAKIKBKPXEG-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one?
The IUPAC name of 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one (CID 135128721) is 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one is CCC(=O)C1=CC=CCC1NCCC(C)C.
What is the InChIKey of 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one?
The InChIKey is RLWOAKIKBKPXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-4-14(16)12-7-5-6-8-13(12)15-10-9-11(2)3/h5-7,11,13,15H,4,8-10H2,1-3H3.
What are the key properties of 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one?
1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one is sourced from PubChem (CID 135128721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).