3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide

C17H24N2O — CID 58994512

IUPAC3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide
SMILESCC1(C)CC=C(c2cc(CCC(N)=O)ccc2N)CC1
InChIInChI=1S/C17H24N2O/c1-17(2)9-7-13(8-10-17)14-11-12(3-5-15(14)18)4-6-16(19)20/h3,5,7,11H,4,6,8-10,18H2,1-2H3,(H2,19,20)
InChIKeyLRIYOBUFTFKVJL-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.28
Rot. Bonds4

About 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide

3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide (PubChem CID 58994512) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide
PubChem CID58994512
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide
SMILESCC1(C)CC=C(c2cc(CCC(N)=O)ccc2N)CC1
InChIInChI=1S/C17H24N2O/c1-17(2)9-7-13(8-10-17)14-11-12(3-5-15(14)18)4-6-16(19)20/h3,5,7,11H,4,6,8-10,18H2,1-2H3,(H2,19,20)
InChIKeyLRIYOBUFTFKVJL-UHFFFAOYSA-N
XLogP3.28
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide?
The IUPAC name of 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide (CID 58994512) is 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide is CC1(C)CC=C(c2cc(CCC(N)=O)ccc2N)CC1.
What is the InChIKey of 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide?
The InChIKey is LRIYOBUFTFKVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(2)9-7-13(8-10-17)14-11-12(3-5-15(14)18)4-6-16(19)20/h3,5,7,11H,4,6,8-10,18H2,1-2H3,(H2,19,20).
What are the key properties of 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide?
3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide has a molecular weight of 272.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]propanamide is sourced from PubChem (CID 58994512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).