N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine

C12H21N — CID 134549572

IUPACN-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine
SMILESC=C/C=C(CCC)\N=C(/C)CCC
InChIInChI=1S/C12H21N/c1-5-8-11(4)13-12(9-6-2)10-7-3/h6,9H,2,5,7-8,10H2,1,3-4H3/b12-9-,13-11+
InChIKeyMHPBSVZBJOUJBX-GKRPZIRTSA-N
MW179.31 g/mol
LogP4.12
Rot. Bonds6

About N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine

N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine (PubChem CID 134549572) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine.

Molecular Properties

Compound NameN-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine
PubChem CID134549572
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine
SMILESC=C/C=C(CCC)\N=C(/C)CCC
InChIInChI=1S/C12H21N/c1-5-8-11(4)13-12(9-6-2)10-7-3/h6,9H,2,5,7-8,10H2,1,3-4H3/b12-9-,13-11+
InChIKeyMHPBSVZBJOUJBX-GKRPZIRTSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine?
The IUPAC name of N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine (CID 134549572) is N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine.
What is the SMILES notation for N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine?
The canonical SMILES for N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine is C=C/C=C(CCC)\N=C(/C)CCC.
What is the InChIKey of N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine?
The InChIKey is MHPBSVZBJOUJBX-GKRPZIRTSA-N. The full InChI is InChI=1S/C12H21N/c1-5-8-11(4)13-12(9-6-2)10-7-3/h6,9H,2,5,7-8,10H2,1,3-4H3/b12-9-,13-11+.
What are the key properties of N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine?
N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine has a molecular weight of 179.31 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-hepta-1,3-dien-4-yl]pentan-2-imine is sourced from PubChem (CID 134549572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).