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

C12H23N — CID 143109996

IUPAC(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane
SMILESC=C/C=C(\C=C)C(C)CN.CCC
InChIInChI=1S/C9H15N.C3H8/c1-4-6-9(5-2)8(3)7-10;1-3-2/h4-6,8H,1-2,7,10H2,3H3;3H2,1-2H3/b9-6+;
InChIKeyZYBXKFUJNPOQLF-MLBSPLJJSA-N
MW181.32 g/mol
LogP3.30
Rot. Bonds4

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

(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane (PubChem CID 143109996) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane.

Molecular Properties

Compound Name(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane
PubChem CID143109996
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane
SMILESC=C/C=C(\C=C)C(C)CN.CCC
InChIInChI=1S/C9H15N.C3H8/c1-4-6-9(5-2)8(3)7-10;1-3-2/h4-6,8H,1-2,7,10H2,3H3;3H2,1-2H3/b9-6+;
InChIKeyZYBXKFUJNPOQLF-MLBSPLJJSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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 (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane?
The IUPAC name of (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane (CID 143109996) is (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane.
What is the SMILES notation for (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane?
The canonical SMILES for (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane is C=C/C=C(\C=C)C(C)CN.CCC.
What is the InChIKey of (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane?
The InChIKey is ZYBXKFUJNPOQLF-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H15N.C3H8/c1-4-6-9(5-2)8(3)7-10;1-3-2/h4-6,8H,1-2,7,10H2,3H3;3H2,1-2H3/b9-6+;.
What are the key properties of (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane?
(3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane has a molecular weight of 181.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-2-methylhexa-3,5-dien-1-amine;propane is sourced from PubChem (CID 143109996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).