(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine

C18H31N — CID 138509735

IUPAC(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine
SMILESC=C(C)/C(C)=C\C=C(/C)C(=C)NC(CCC)CCC
InChIInChI=1S/C18H31N/c1-8-10-18(11-9-2)19-17(7)16(6)13-12-15(5)14(3)4/h12-13,18-19H,3,7-11H2,1-2,4-6H3/b15-12-,16-13+
InChIKeyIFLSJDMKIRIQKQ-RHDGPOJRSA-N
MW261.45 g/mol
LogP5.53
Rot. Bonds9

About (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine

(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine (PubChem CID 138509735) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine.

Molecular Properties

Compound Name(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine
PubChem CID138509735
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine
SMILESC=C(C)/C(C)=C\C=C(/C)C(=C)NC(CCC)CCC
InChIInChI=1S/C18H31N/c1-8-10-18(11-9-2)19-17(7)16(6)13-12-15(5)14(3)4/h12-13,18-19H,3,7-11H2,1-2,4-6H3/b15-12-,16-13+
InChIKeyIFLSJDMKIRIQKQ-RHDGPOJRSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine with MolForge

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Related Compounds

2-Hexenyl-5-nonyl-pyrroline
CID 129866570
(3E,5Z,7Z)-3-ethylidene-N-(2-fluoroethyl)-5,7-dimethyl-4-methylidenenona-1,5,7-trien-2-amine
CID 130349581
(4E)-5-(3-fluoropropyl)-N-methyl-6-methylidene-4-prop-1-en-2-ylocta-1,4-dien-3-amine
CID 166765761
(5E)-N-but-1-en-3-yn-2-yl-5-ethyl-7-fluoro-6,8-dimethyl-3-methylidenenona-5,7-dien-2-amine
CID 166896741
(2Z)-1,1,1-trifluoro-4-methyl-N-pentan-2-ylpenta-2,4-dien-2-amine
CID 166991754
2-Hexenyl-5-nonenyl-pyrroline
CID 129866588
(3Z)-N-propan-2-yl-3-prop-2-enylidenecyclohexen-1-amine
CID 134948808
(2Z,4E)-6-fluoro-3-methyl-N-propan-2-ylhepta-2,4-dien-4-amine
CID 143716059
2-Methyl-1,5,8,8a-tetrahydroquinoline
CID 18504278
3,5-Diethyl-2-propyl-1,2-dihydropyridine
CID 21477926
4-N-[5-(diethylamino)pentan-2-yl]-6-methylcyclohexa-1,5-diene-1,4-diamine
CID 58598920
N-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-amine
CID 58618049

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine?
The IUPAC name of (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine (CID 138509735) is (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine.
What is the SMILES notation for (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine?
The canonical SMILES for (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine is C=C(C)/C(C)=C\C=C(/C)C(=C)NC(CCC)CCC.
What is the InChIKey of (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine?
The InChIKey is IFLSJDMKIRIQKQ-RHDGPOJRSA-N. The full InChI is InChI=1S/C18H31N/c1-8-10-18(11-9-2)19-17(7)16(6)13-12-15(5)14(3)4/h12-13,18-19H,3,7-11H2,1-2,4-6H3/b15-12-,16-13+.
What are the key properties of (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine?
(3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine has a molecular weight of 261.45 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-heptan-4-yl-3,6,7-trimethylocta-1,3,5,7-tetraen-2-amine is sourced from PubChem (CID 138509735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).