(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane

C17H32N2 — CID 145017821

IUPAC(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane
SMILESC/C=N\C(NC)=C(\C=C/CC)C(/C)=C/CCC.CC
InChIInChI=1S/C15H26N2.C2H6/c1-6-9-11-13(4)14(12-10-7-2)15(16-5)17-8-3;1-2/h8,10-12,16H,6-7,9H2,1-5H3;1-2H3/b12-10-,13-11+,15-14-,17-8-;
InChIKeyHAAFGOOJCPYGEI-NVLSIMPMSA-N
MW264.46 g/mol
LogP5.25
Rot. Bonds7

About (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane

(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane (PubChem CID 145017821) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane.

Molecular Properties

Compound Name(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane
PubChem CID145017821
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane
SMILESC/C=N\C(NC)=C(\C=C/CC)C(/C)=C/CCC.CC
InChIInChI=1S/C15H26N2.C2H6/c1-6-9-11-13(4)14(12-10-7-2)15(16-5)17-8-3;1-2/h8,10-12,16H,6-7,9H2,1-5H3;1-2H3/b12-10-,13-11+,15-14-,17-8-;
InChIKeyHAAFGOOJCPYGEI-NVLSIMPMSA-N
XLogP5.25
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane?
The IUPAC name of (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane (CID 145017821) is (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane.
What is the SMILES notation for (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane?
The canonical SMILES for (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane is C/C=N\C(NC)=C(\C=C/CC)C(/C)=C/CCC.CC.
What is the InChIKey of (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane?
The InChIKey is HAAFGOOJCPYGEI-NVLSIMPMSA-N. The full InChI is InChI=1S/C15H26N2.C2H6/c1-6-9-11-13(4)14(12-10-7-2)15(16-5)17-8-3;1-2/h8,10-12,16H,6-7,9H2,1-5H3;1-2H3/b12-10-,13-11+,15-14-,17-8-;.
What are the key properties of (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane?
(1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane has a molecular weight of 264.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-[(Z)-but-1-enyl]-1-[(Z)-ethylideneamino]-N,3-dimethylhepta-1,3-dien-1-amine;ethane is sourced from PubChem (CID 145017821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).