ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine

C11H21N — CID 143180427

IUPACethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine
SMILESC=C/C=C(\C=C)C(C)CN.CC
InChIInChI=1S/C9H15N.C2H6/c1-4-6-9(5-2)8(3)7-10;1-2/h4-6,8H,1-2,7,10H2,3H3;1-2H3/b9-6+;
InChIKeyRXXMTYSLUZETOK-MLBSPLJJSA-N
MW167.30 g/mol
LogP2.91
Rot. Bonds4

About ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine

ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine (PubChem CID 143180427) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine.

Molecular Properties

Compound Nameethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine
PubChem CID143180427
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Nameethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine
SMILESC=C/C=C(\C=C)C(C)CN.CC
InChIInChI=1S/C9H15N.C2H6/c1-4-6-9(5-2)8(3)7-10;1-2/h4-6,8H,1-2,7,10H2,3H3;1-2H3/b9-6+;
InChIKeyRXXMTYSLUZETOK-MLBSPLJJSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;(3E)-3-ethenyl-2-methylhexa-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

Related Compounds

2-Aminoethylazanide; chlororuthenium(2+); 1-isopropyl-4-methyl-benzene-5-ide
CID 86574471
Dihydrobenzylamine
CID 12635460
3,4-Dihydrophenylethyl-amine
CID 21074092
(4E,6E)-octa-4,6-dien-1-amine
CID 55290579
2-Buta-1,3-dienylbutane-1,4-diamine
CID 123937470
2-(4-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine
CID 89024296
(Z)-2-ethyl-5-fluorohex-3-en-1-amine
CID 89090863
(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-1-amine
CID 89099064
2-[(4R)-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl]ethanamine
CID 89191433
(1-Fluoro-4-methylcyclohexa-2,4-dien-1-yl)methanamine
CID 89270262
(Z,3Z)-3-(2-fluoroethylidene)hept-4-en-1-amine
CID 89295784
(3Z,4Z)-3-(2-fluoroethylidene)hepta-4,6-dien-1-amine
CID 89296028

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine?
The IUPAC name of ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine (CID 143180427) is ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine.
What is the SMILES notation for ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine?
The canonical SMILES for ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine is C=C/C=C(\C=C)C(C)CN.CC.
What is the InChIKey of ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine?
The InChIKey is RXXMTYSLUZETOK-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H15N.C2H6/c1-4-6-9(5-2)8(3)7-10;1-2/h4-6,8H,1-2,7,10H2,3H3;1-2H3/b9-6+;.
What are the key properties of ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine?
ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine has a molecular weight of 167.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine is sourced from PubChem (CID 143180427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).