(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine

C16H23N — CID 126489600

IUPAC(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine
SMILESC#C/C(C(=C)C)=C1/C=C(NCCCC)CCC1
InChIInChI=1S/C16H23N/c1-5-7-11-17-15-10-8-9-14(12-15)16(6-2)13(3)4/h2,12,17H,3,5,7-11H2,1,4H3/b16-14-
InChIKeyFUCNOFVUPWADOA-PEZBUJJGSA-N
MW229.37 g/mol
LogP3.95
Rot. Bonds5

About (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine

(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine (PubChem CID 126489600) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine.

Molecular Properties

Compound Name(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine
PubChem CID126489600
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine
SMILESC#C/C(C(=C)C)=C1/C=C(NCCCC)CCC1
InChIInChI=1S/C16H23N/c1-5-7-11-17-15-10-8-9-14(12-15)16(6-2)13(3)4/h2,12,17H,3,5,7-11H2,1,4H3/b16-14-
InChIKeyFUCNOFVUPWADOA-PEZBUJJGSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine?
The IUPAC name of (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine (CID 126489600) is (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine.
What is the SMILES notation for (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine?
The canonical SMILES for (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine is C#C/C(C(=C)C)=C1/C=C(NCCCC)CCC1.
What is the InChIKey of (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine?
The InChIKey is FUCNOFVUPWADOA-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H23N/c1-5-7-11-17-15-10-8-9-14(12-15)16(6-2)13(3)4/h2,12,17H,3,5,7-11H2,1,4H3/b16-14-.
What are the key properties of (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine?
(3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine has a molecular weight of 229.37 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-butyl-3-(2-methylpent-1-en-4-yn-3-ylidene)cyclohexen-1-amine is sourced from PubChem (CID 126489600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).