2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline

C18H22BrN3 — CID 89329495

IUPAC2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESCCCN(/N=C(\C)c1cc(C)ccc1N)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN3/c1-4-11-22(16-8-6-15(19)7-9-16)21-14(3)17-12-13(2)5-10-18(17)20/h5-10,12H,4,11,20H2,1-3H3/b21-14+
InChIKeyGUKNAAASWFQMFP-KGENOOAVSA-N
MW360.30 g/mol
LogP4.98
Rot. Bonds5

About 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline

2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline (PubChem CID 89329495) has the molecular formula C18H22BrN3 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
PubChem CID89329495
Molecular FormulaC18H22BrN3
Molecular Weight360.30 g/mol
Exact Mass359.10
IUPAC Name2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
SMILESCCCN(/N=C(\C)c1cc(C)ccc1N)c1ccc(Br)cc1
InChIInChI=1S/C18H22BrN3/c1-4-11-22(16-8-6-15(19)7-9-16)21-14(3)17-12-13(2)5-10-18(17)20/h5-10,12H,4,11,20H2,1-3H3/b21-14+
InChIKeyGUKNAAASWFQMFP-KGENOOAVSA-N
XLogP4.98
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329463
2-[(E)-N-(4-chloro-N-methylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329226
2-[(E)-N-(2-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329206
4-chloro-2-[(E)-N-(2-chloro-N-propylanilino)-C-methylcarbonimidoyl]aniline
CID 89327036
2-amino-5-methyl-N,N-dipropylbenzamide
CID 62073624
2-amino-N-ethyl-5-methyl-N-propylbenzamide
CID 62511065
N-[(E)-1-(2-amino-5-methylphenyl)ethylideneamino]-N-methylpyridin-2-amine
CID 89329276
1-(2-amino-5-methylphenyl)-2-(4-bromophenyl)ethanone
CID 116581383
2-[(E)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-4-methylaniline
CID 89329267
N-(4-aminophenyl)-2-bromo-5-methyl-N-propylbenzamide
CID 81111009
2-amino-N,5-dimethyl-N-(2-methylbutan-2-yl)benzamide
CID 63962505
N,4-dimethyl-N-propylaniline
CID 14671247

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The IUPAC name of 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline (CID 89329495) is 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline.
What is the SMILES notation for 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The canonical SMILES for 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline is CCCN(/N=C(\C)c1cc(C)ccc1N)c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
The InChIKey is GUKNAAASWFQMFP-KGENOOAVSA-N. The full InChI is InChI=1S/C18H22BrN3/c1-4-11-22(16-8-6-15(19)7-9-16)21-14(3)17-12-13(2)5-10-18(17)20/h5-10,12H,4,11,20H2,1-3H3/b21-14+.
What are the key properties of 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline?
2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline has a molecular weight of 360.30 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(4-bromo-N-propylanilino)-C-methylcarbonimidoyl]-4-methylaniline is sourced from PubChem (CID 89329495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).