(4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine

C20H31BrN2 — CID 145377488

IUPAC(4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine
SMILESCC.CC/C=C\C=C(C)\C(=N\Cc1ccccc1)C(C)Br.[H]N=C
InChIInChI=1S/C17H22BrN.C2H6.CH3N/c1-4-5-7-10-14(2)17(15(3)18)19-13-16-11-8-6-9-12-16;2*1-2/h5-12,15H,4,13H2,1-3H3;1-2H3;2H,1H2/b7-5-,14-10+,19-17-;;
InChIKeyOSVJKJPVSWVAQN-KDDUFXBTSA-N
MW379.39 g/mol
LogP6.62
Rot. Bonds6

About (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine

(4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine (PubChem CID 145377488) has the molecular formula C20H31BrN2 and a molecular weight of 379.39 g/mol. Its IUPAC name is (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine.

Molecular Properties

Compound Name(4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine
PubChem CID145377488
Molecular FormulaC20H31BrN2
Molecular Weight379.39 g/mol
Exact Mass378.17
IUPAC Name(4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine
SMILESCC.CC/C=C\C=C(C)\C(=N\Cc1ccccc1)C(C)Br.[H]N=C
InChIInChI=1S/C17H22BrN.C2H6.CH3N/c1-4-5-7-10-14(2)17(15(3)18)19-13-16-11-8-6-9-12-16;2*1-2/h5-12,15H,4,13H2,1-3H3;1-2H3;2H,1H2/b7-5-,14-10+,19-17-;;
InChIKeyOSVJKJPVSWVAQN-KDDUFXBTSA-N
XLogP6.62
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzylpent-2-en-1-imine
CID 71349655
[(2E,4Z)-hepta-2,4-dien-2-yl]-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-phenylsulfanium
CID 143451215
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
CID 145162668
propyl N-benzylethanimidothioate
CID 118312662
(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide
CID 167210743
N-benzyl-1-propan-2-yloxypropan-2-imine
CID 167562432
dimethyl (2E)-3-benzylimino-2-(1-hydroxyethylidene)-4-methylpentanedioate
CID 135511920
1-chloro-3-[(2E,4Z)-2-methylhepta-2,4-dienyl]benzene
CID 144850681
N'-benzylpropanimidamide
CID 45122449
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
[(Z,3Z)-2-methyl-3-(2-methylprop-2-enylidene)hept-4-enyl]benzene
CID 143472728

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine?
The IUPAC name of (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine (CID 145377488) is (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine.
What is the SMILES notation for (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine?
The canonical SMILES for (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine is CC.CC/C=C\C=C(C)\C(=N\Cc1ccccc1)C(C)Br.[H]N=C.
What is the InChIKey of (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine?
The InChIKey is OSVJKJPVSWVAQN-KDDUFXBTSA-N. The full InChI is InChI=1S/C17H22BrN.C2H6.CH3N/c1-4-5-7-10-14(2)17(15(3)18)19-13-16-11-8-6-9-12-16;2*1-2/h5-12,15H,4,13H2,1-3H3;1-2H3;2H,1H2/b7-5-,14-10+,19-17-;;.
What are the key properties of (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine?
(4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine has a molecular weight of 379.39 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-N-benzyl-2-bromo-4-methylnona-4,6-dien-3-imine;ethane;methanimine is sourced from PubChem (CID 145377488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).