N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine

C19H23BrClN3 — CID 126674142

IUPACN'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine
SMILESNCCNCCNCc1cccc(/C=C/c2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H23BrClN3/c20-19-13-18(21)7-6-17(19)5-4-15-2-1-3-16(12-15)14-24-11-10-23-9-8-22/h1-7,12-13,23-24H,8-11,14,22H2/b5-4+
InChIKeyTWHOCIFIAAMORX-SNAWJCMRSA-N
MW408.77 g/mol
LogP3.91
Rot. Bonds9

About N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine

N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine (PubChem CID 126674142) has the molecular formula C19H23BrClN3 and a molecular weight of 408.77 g/mol. Its IUPAC name is N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine
PubChem CID126674142
Molecular FormulaC19H23BrClN3
Molecular Weight408.77 g/mol
Exact Mass407.08
IUPAC NameN'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine
SMILESNCCNCCNCc1cccc(/C=C/c2ccc(Cl)cc2Br)c1
InChIInChI=1S/C19H23BrClN3/c20-19-13-18(21)7-6-17(19)5-4-15-2-1-3-16(12-15)14-24-11-10-23-9-8-22/h1-7,12-13,23-24H,8-11,14,22H2/b5-4+
InChIKeyTWHOCIFIAAMORX-SNAWJCMRSA-N
XLogP3.91
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 145271670
(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine
CID 135164722
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine
CID 145271664
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 78981330
N-[(3-chlorophenyl)methyl]-2-fluoroethanamine
CID 80694369
N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
CID 77385825
N,N'-bis[(3-ethenylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 173235570
N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine
CID 107938708

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine (CID 126674142) is N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine is NCCNCCNCc1cccc(/C=C/c2ccc(Cl)cc2Br)c1.
What is the InChIKey of N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine?
The InChIKey is TWHOCIFIAAMORX-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H23BrClN3/c20-19-13-18(21)7-6-17(19)5-4-15-2-1-3-16(12-15)14-24-11-10-23-9-8-22/h1-7,12-13,23-24H,8-11,14,22H2/b5-4+.
What are the key properties of N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine?
N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 408.77 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 126674142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).