N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride

C21H20BrClN2 — CID 146061297

IUPACN-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride
SMILESCc1cccc(N/N=C(\c2ccccc2)c2ccc(Br)cc2)c1C.Cl
InChIInChI=1S/C21H19BrN2.ClH/c1-15-7-6-10-20(16(15)2)23-24-21(17-8-4-3-5-9-17)18-11-13-19(22)14-12-18;/h3-14,23H,1-2H3;1H/b24-21+;
InChIKeyBNPKQNYITNMSOG-BBCFSJFZSA-N
MW415.76 g/mol
LogP6.35
Rot. Bonds4

About N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride

N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride (PubChem CID 146061297) has the molecular formula C21H20BrClN2 and a molecular weight of 415.76 g/mol. Its IUPAC name is N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride
PubChem CID146061297
Molecular FormulaC21H20BrClN2
Molecular Weight415.76 g/mol
Exact Mass414.05
IUPAC NameN-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride
SMILESCc1cccc(N/N=C(\c2ccccc2)c2ccc(Br)cc2)c1C.Cl
InChIInChI=1S/C21H19BrN2.ClH/c1-15-7-6-10-20(16(15)2)23-24-21(17-8-4-3-5-9-17)18-11-13-19(22)14-12-18;/h3-14,23H,1-2H3;1H/b24-21+;
InChIKeyBNPKQNYITNMSOG-BBCFSJFZSA-N
XLogP6.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.76
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-(4-bromophenyl)-N-(2,3-dimethylanilino)-2-oxoethanimidoyl cyanide
CID 177341576
1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
N-(benzhydrylideneamino)-2-chloroaniline
CID 11515058
N-[[(4-methylphenyl)-phenylmethylidene]amino]aniline
CID 78146288
2,3-dimethyl-N-[(Z)-1-pyridin-4-ylethylideneamino]aniline
CID 6176920
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
N-(benzhydrylideneamino)-1-methylisoquinolin-4-amine
CID 134610362
1-bromo-4-[(Z)-1-phenylprop-1-enyl]benzene
CID 71096941
N-[[(4-bromophenyl)-phenylmethylidene]amino]-4-methoxybenzamide
CID 2288457
benzene;1,2,3-trimethylbenzene
CID 159605245
N-(4-bromophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953863
(1E)-4-bromo-N-phenylbenzenecarbohydrazonoyl chloride
CID 5360801

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride?
The IUPAC name of N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride (CID 146061297) is N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride.
What is the SMILES notation for N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride?
The canonical SMILES for N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride is Cc1cccc(N/N=C(\c2ccccc2)c2ccc(Br)cc2)c1C.Cl.
What is the InChIKey of N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride?
The InChIKey is BNPKQNYITNMSOG-BBCFSJFZSA-N. The full InChI is InChI=1S/C21H19BrN2.ClH/c1-15-7-6-10-20(16(15)2)23-24-21(17-8-4-3-5-9-17)18-11-13-19(22)14-12-18;/h3-14,23H,1-2H3;1H/b24-21+;.
What are the key properties of N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride?
N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride has a molecular weight of 415.76 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4-bromophenyl)-phenylmethylidene]amino]-2,3-dimethylaniline;hydrochloride is sourced from PubChem (CID 146061297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).