(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine

C18H25N — CID 170007341

IUPAC(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine
SMILESC=C(C)CC[C@H](NC(=C)c1ccc(C)cc1)C(=C)C
InChIInChI=1S/C18H25N/c1-13(2)7-12-18(14(3)4)19-16(6)17-10-8-15(5)9-11-17/h8-11,18-19H,1,3,6-7,12H2,2,4-5H3/t18-/m0/s1
InChIKeyWDKDALQQKHGUTH-SFHVURJKSA-N
MW255.40 g/mol
LogP4.86
Rot. Bonds7

About (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine

(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine (PubChem CID 170007341) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine.

Molecular Properties

Compound Name(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine
PubChem CID170007341
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine
SMILESC=C(C)CC[C@H](NC(=C)c1ccc(C)cc1)C(=C)C
InChIInChI=1S/C18H25N/c1-13(2)7-12-18(14(3)4)19-16(6)17-10-8-15(5)9-11-17/h8-11,18-19H,1,3,6-7,12H2,2,4-5H3/t18-/m0/s1
InChIKeyWDKDALQQKHGUTH-SFHVURJKSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine 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 (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine?
The IUPAC name of (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine (CID 170007341) is (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine.
What is the SMILES notation for (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine?
The canonical SMILES for (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine is C=C(C)CC[C@H](NC(=C)c1ccc(C)cc1)C(=C)C.
What is the InChIKey of (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine?
The InChIKey is WDKDALQQKHGUTH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N/c1-13(2)7-12-18(14(3)4)19-16(6)17-10-8-15(5)9-11-17/h8-11,18-19H,1,3,6-7,12H2,2,4-5H3/t18-/m0/s1.
What are the key properties of (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine?
(3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine has a molecular weight of 255.40 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,6-dimethyl-N-[1-(4-methylphenyl)ethenyl]hepta-1,6-dien-3-amine is sourced from PubChem (CID 170007341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).