N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C19H22BrClN2 — CID 145271670

IUPACN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(/C=C/c2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H22BrClN2/c1-23(2)11-10-22-14-16-5-3-4-15(12-16)6-7-17-8-9-18(21)13-19(17)20/h3-9,12-13,22H,10-11,14H2,1-2H3/b7-6+
InChIKeyHXVUVGZAUJSAQG-VOTSOKGWSA-N
MW393.76 g/mol
LogP4.92
Rot. Bonds7

About N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145271670) has the molecular formula C19H22BrClN2 and a molecular weight of 393.76 g/mol. Its IUPAC name is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145271670
Molecular FormulaC19H22BrClN2
Molecular Weight393.76 g/mol
Exact Mass392.07
IUPAC NameN-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1cccc(/C=C/c2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H22BrClN2/c1-23(2)11-10-22-14-16-5-3-4-15(12-16)6-7-17-8-9-18(21)13-19(17)20/h3-9,12-13,22H,10-11,14H2,1-2H3/b7-6+
InChIKeyHXVUVGZAUJSAQG-VOTSOKGWSA-N
XLogP4.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.76
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine
CID 126674142
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine
CID 135164722
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
N-[(3-tert-butylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 59788958
(E)-but-2-ene;ethane;N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 143170155
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 5222337
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
but-2-enedioic acid;4-chloro-2-[3-[[2-(dimethylamino)ethylamino]methyl]phenoxy]benzonitrile
CID 69412297

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 145271670) is N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1cccc(/C=C/c2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is HXVUVGZAUJSAQG-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H22BrClN2/c1-23(2)11-10-22-14-16-5-3-4-15(12-16)6-7-17-8-9-18(21)13-19(17)20/h3-9,12-13,22H,10-11,14H2,1-2H3/b7-6+.
What are the key properties of N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 393.76 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145271670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).