N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine

C12H21N — CID 123398582

IUPACN-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine
SMILESCC/C=C/C(C)=C\N=C(CC)CC
InChIInChI=1S/C12H21N/c1-5-8-9-11(4)10-13-12(6-2)7-3/h8-10H,5-7H2,1-4H3/b9-8+,11-10-
InChIKeyVUKBIIMUOZTJGI-OCBXPSTGSA-N
MW179.31 g/mol
LogP4.12
Rot. Bonds5

About N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine

N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine (PubChem CID 123398582) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine.

Molecular Properties

Compound NameN-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine
PubChem CID123398582
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine
SMILESCC/C=C/C(C)=C\N=C(CC)CC
InChIInChI=1S/C12H21N/c1-5-8-9-11(4)10-13-12(6-2)7-3/h8-10H,5-7H2,1-4H3/b9-8+,11-10-
InChIKeyVUKBIIMUOZTJGI-OCBXPSTGSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
(3E,5E)-3-ethenyl-N-(2-methylprop-1-enyl)-6-(trifluoromethyl)nona-3,5-dien-2-imine
CID 156184674
(3Z,5E)-N-[(E)-2,3-dimethylbut-1-enyl]-5-fluorohepta-3,5-dien-2-imine
CID 170081889
(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine
CID 171493464
(3E,5Z)-3-fluoro-5-methyl-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 172361995
6-Ethyl-7-fluoro-2-methyl-3,4-dihydroazocine
CID 173998928
N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine
CID 174202912
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-3H-azepine
CID 11819081
(Z)-N-[(E)-but-1-enyl]-3-[(E)-1-fluoroprop-1-enyl]-4-methylhept-3-en-2-imine
CID 145143636
3-fluoro-N-[(1E,3E,5E)-2-methylhepta-1,3,5-trienyl]butan-2-imine
CID 176952835
5-tert-butyl-2-methyl-3H-azepine
CID 12982476

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine?
The IUPAC name of N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine (CID 123398582) is N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine.
What is the SMILES notation for N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine?
The canonical SMILES for N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine is CC/C=C/C(C)=C\N=C(CC)CC.
What is the InChIKey of N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine?
The InChIKey is VUKBIIMUOZTJGI-OCBXPSTGSA-N. The full InChI is InChI=1S/C12H21N/c1-5-8-9-11(4)10-13-12(6-2)7-3/h8-10H,5-7H2,1-4H3/b9-8+,11-10-.
What are the key properties of N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine?
N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine has a molecular weight of 179.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-2-methylhexa-1,3-dienyl]pentan-3-imine is sourced from PubChem (CID 123398582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).