N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine

C12H19N — CID 88529325

IUPACN-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine
SMILESC=C(C)/C=C\C(N=C(C)C)=C(C)C
InChIInChI=1S/C12H19N/c1-9(2)7-8-12(10(3)4)13-11(5)6/h7-8H,1H2,2-6H3/b8-7-
InChIKeyAYZPCMHHXPZYOB-FPLPWBNLSA-N
MW177.29 g/mol
LogP3.89
Rot. Bonds3

About N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine

N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine (PubChem CID 88529325) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine
PubChem CID88529325
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine
SMILESC=C(C)/C=C\C(N=C(C)C)=C(C)C
InChIInChI=1S/C12H19N/c1-9(2)7-8-12(10(3)4)13-11(5)6/h7-8H,1H2,2-6H3/b8-7-
InChIKeyAYZPCMHHXPZYOB-FPLPWBNLSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.89
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-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine?
The IUPAC name of N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine (CID 88529325) is N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine.
What is the SMILES notation for N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine?
The canonical SMILES for N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine is C=C(C)/C=C\C(N=C(C)C)=C(C)C.
What is the InChIKey of N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine?
The InChIKey is AYZPCMHHXPZYOB-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H19N/c1-9(2)7-8-12(10(3)4)13-11(5)6/h7-8H,1H2,2-6H3/b8-7-.
What are the key properties of N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine?
N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine has a molecular weight of 177.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine is sourced from PubChem (CID 88529325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).