N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine

C12H19N — CID 123613294

IUPACN-[(1Z)-nona-1,3,7-trienyl]propan-2-imine
SMILESCC=CCCC=C/C=C\N=C(C)C
InChIInChI=1S/C12H19N/c1-4-5-6-7-8-9-10-11-13-12(2)3/h4-5,8-11H,6-7H2,1-3H3/b5-4?,9-8?,11-10-
InChIKeyWSZRUABNXOYCLW-XABRWVDCSA-N
MW177.29 g/mol
LogP3.89
Rot. Bonds5

About N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine

N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine (PubChem CID 123613294) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1Z)-nona-1,3,7-trienyl]propan-2-imine
PubChem CID123613294
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-[(1Z)-nona-1,3,7-trienyl]propan-2-imine
SMILESCC=CCCC=C/C=C\N=C(C)C
InChIInChI=1S/C12H19N/c1-4-5-6-7-8-9-10-11-13-12(2)3/h4-5,8-11H,6-7H2,1-3H3/b5-4?,9-8?,11-10-
InChIKeyWSZRUABNXOYCLW-XABRWVDCSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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N-hexa-1,3-dienylhex-3-en-1-imine
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CID 58056427

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine?
The IUPAC name of N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine (CID 123613294) is N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine.
What is the SMILES notation for N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine?
The canonical SMILES for N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine is CC=CCCC=C/C=C\N=C(C)C.
What is the InChIKey of N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine?
The InChIKey is WSZRUABNXOYCLW-XABRWVDCSA-N. The full InChI is InChI=1S/C12H19N/c1-4-5-6-7-8-9-10-11-13-12(2)3/h4-5,8-11H,6-7H2,1-3H3/b5-4?,9-8?,11-10-.
What are the key properties of N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine?
N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine has a molecular weight of 177.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-nona-1,3,7-trienyl]propan-2-imine is sourced from PubChem (CID 123613294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).