3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile

C17H17BrN2 — CID 107083015

IUPAC3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
SMILESCc1cc(CBr)ccc1N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17BrN2/c1-13-8-14(10-18)6-7-17(13)20(2)12-16-5-3-4-15(9-16)11-19/h3-9H,10,12H2,1-2H3
InChIKeyVHSZVQUROSQGKM-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.40
Rot. Bonds4

About 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile

3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile (PubChem CID 107083015) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
PubChem CID107083015
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile
SMILESCc1cc(CBr)ccc1N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C17H17BrN2/c1-13-8-14(10-18)6-7-17(13)20(2)12-16-5-3-4-15(9-16)11-19/h3-9H,10,12H2,1-2H3
InChIKeyVHSZVQUROSQGKM-UHFFFAOYSA-N
XLogP4.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
CID 62971777
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-methyl-4-[methyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 54934515
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
CID 107083043
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
CID 57438310

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile (CID 107083015) is 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile is Cc1cc(CBr)ccc1N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile?
The InChIKey is VHSZVQUROSQGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-13-8-14(10-18)6-7-17(13)20(2)12-16-5-3-4-15(9-16)11-19/h3-9H,10,12H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile?
3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)-N,2-dimethylanilino]methyl]benzonitrile is sourced from PubChem (CID 107083015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).