N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine

C12H17N — CID 123408260

IUPACN-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine
SMILESC=C(/C=C\C=CC)C(=C)/N=C/CC
InChIInChI=1S/C12H17N/c1-5-7-8-9-11(3)12(4)13-10-6-2/h5,7-10H,3-4,6H2,1-2H3/b7-5?,9-8-,13-10+
InChIKeyYJBUCMAKWUGXAP-WPKUZGDJSA-N
MW175.27 g/mol
LogP3.67
Rot. Bonds5

About N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine

N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine (PubChem CID 123408260) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine.

Molecular Properties

Compound NameN-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine
PubChem CID123408260
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC NameN-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine
SMILESC=C(/C=C\C=CC)C(=C)/N=C/CC
InChIInChI=1S/C12H17N/c1-5-7-8-9-11(3)12(4)13-10-6-2/h5,7-10H,3-4,6H2,1-2H3/b7-5?,9-8-,13-10+
InChIKeyYJBUCMAKWUGXAP-WPKUZGDJSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.67
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)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine?
The IUPAC name of N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine (CID 123408260) is N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine.
What is the SMILES notation for N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine?
The canonical SMILES for N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine is C=C(/C=C\C=CC)C(=C)/N=C/CC.
What is the InChIKey of N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine?
The InChIKey is YJBUCMAKWUGXAP-WPKUZGDJSA-N. The full InChI is InChI=1S/C12H17N/c1-5-7-8-9-11(3)12(4)13-10-6-2/h5,7-10H,3-4,6H2,1-2H3/b7-5?,9-8-,13-10+.
What are the key properties of N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine?
N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine has a molecular weight of 175.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-3-methylideneocta-1,4,6-trien-2-yl]propan-1-imine is sourced from PubChem (CID 123408260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).