N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine

C12H21N — CID 91370009

IUPACN-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine
SMILESC/C=C(/N=C(C)C)C(C)=CCCC
InChIInChI=1S/C12H21N/c1-6-8-9-11(5)12(7-2)13-10(3)4/h7,9H,6,8H2,1-5H3/b11-9?,12-7+
InChIKeyXNTJMBWRKAZHPU-MGMHGTPKSA-N
MW179.31 g/mol
LogP4.12
Rot. Bonds4

About N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine

N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine (PubChem CID 91370009) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine
PubChem CID91370009
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine
SMILESC/C=C(/N=C(C)C)C(C)=CCCC
InChIInChI=1S/C12H21N/c1-6-8-9-11(5)12(7-2)13-10(3)4/h7,9H,6,8H2,1-5H3/b11-9?,12-7+
InChIKeyXNTJMBWRKAZHPU-MGMHGTPKSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

N-(5-fluoro-3,6-dimethylnona-1,3,5-trien-2-yl)propan-2-imine
CID 123669970
(E)-5-fluoro-3-methylidene-N-pent-1-en-2-ylhex-4-en-2-imine
CID 145128279
N-(4-fluoro-6-methylcyclohexa-1,5-dien-1-yl)propan-2-imine
CID 155402655
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-5-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040457
2,4,6-Trimethyl-1-azacyclohepta-2,4,6,7-tetraene
CID 71347975
N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
CID 142507841
N-[(3Z,6E,8Z)-7-fluoro-8-methyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]propan-2-imine
CID 143736303
N-[(2E,4E)-4-fluoro-3-prop-1-en-2-ylocta-2,4-dien-2-yl]butan-2-imine
CID 145143946
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345353
N-[(2E,4E,6E)-6-methyl-3-(trifluoromethyl)deca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345807
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040437
4-ethyl-6-methyl-2H-pyridin-2-ide;tungsten
CID 58325786

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine?
The IUPAC name of N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine (CID 91370009) is N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine.
What is the SMILES notation for N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine?
The canonical SMILES for N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine is C/C=C(/N=C(C)C)C(C)=CCCC.
What is the InChIKey of N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine?
The InChIKey is XNTJMBWRKAZHPU-MGMHGTPKSA-N. The full InChI is InChI=1S/C12H21N/c1-6-8-9-11(5)12(7-2)13-10(3)4/h7,9H,6,8H2,1-5H3/b11-9?,12-7+.
What are the key properties of N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine?
N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine has a molecular weight of 179.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-4-methylocta-2,4-dien-3-yl]propan-2-imine is sourced from PubChem (CID 91370009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).