(2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine

C16H29N — CID 88941039

IUPAC(2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine
SMILESC/C=C\C(CCC1CC1)=C(/C)[C@H](C)CNCC
InChIInChI=1S/C16H29N/c1-5-7-16(11-10-15-8-9-15)14(4)13(3)12-17-6-2/h5,7,13,15,17H,6,8-12H2,1-4H3/b7-5-,16-14-/t13-/m1/s1
InChIKeyIVBOTVNIAGGWSM-SZOCXUAWSA-N
MW235.41 g/mol
LogP4.31
Rot. Bonds8

About (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine

(2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine (PubChem CID 88941039) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine
PubChem CID88941039
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name(2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine
SMILESC/C=C\C(CCC1CC1)=C(/C)[C@H](C)CNCC
InChIInChI=1S/C16H29N/c1-5-7-16(11-10-15-8-9-15)14(4)13(3)12-17-6-2/h5,7,13,15,17H,6,8-12H2,1-4H3/b7-5-,16-14-/t13-/m1/s1
InChIKeyIVBOTVNIAGGWSM-SZOCXUAWSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-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 (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine?
The IUPAC name of (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine (CID 88941039) is (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine.
What is the SMILES notation for (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine?
The canonical SMILES for (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine is C/C=C\C(CCC1CC1)=C(/C)[C@H](C)CNCC.
What is the InChIKey of (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine?
The InChIKey is IVBOTVNIAGGWSM-SZOCXUAWSA-N. The full InChI is InChI=1S/C16H29N/c1-5-7-16(11-10-15-8-9-15)14(4)13(3)12-17-6-2/h5,7,13,15,17H,6,8-12H2,1-4H3/b7-5-,16-14-/t13-/m1/s1.
What are the key properties of (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine?
(2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine has a molecular weight of 235.41 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5Z)-4-(2-cyclopropylethyl)-N-ethyl-2,3-dimethylhepta-3,5-dien-1-amine is sourced from PubChem (CID 88941039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).