3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile

C13H16BrClN2 — CID 107081860

IUPAC3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H16BrClN2/c1-10(2)17(7-3-6-16)13-5-4-11(9-14)8-12(13)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyMYBVEEWFPXALHD-UHFFFAOYSA-N
MW315.64 g/mol
LogP4.36
Rot. Bonds5

About 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile

3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile (PubChem CID 107081860) has the molecular formula C13H16BrClN2 and a molecular weight of 315.64 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
PubChem CID107081860
Molecular FormulaC13H16BrClN2
Molecular Weight315.64 g/mol
Exact Mass314.02
IUPAC Name3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
SMILESCC(C)N(CCC#N)c1ccc(CBr)cc1Cl
InChIInChI=1S/C13H16BrClN2/c1-10(2)17(7-3-6-16)13-5-4-11(9-14)8-12(13)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyMYBVEEWFPXALHD-UHFFFAOYSA-N
XLogP4.36
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 54.36
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]propanenitrile
CID 107079503
4-(bromomethyl)-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)aniline
CID 107082262
3-[4-(bromomethyl)-2-chloro-N-cyclopropylanilino]propanenitrile
CID 107081880
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
CID 107870469
2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 81149224
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
CID 54996285
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile?
The IUPAC name of 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile (CID 107081860) is 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile.
What is the SMILES notation for 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile?
The canonical SMILES for 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile is CC(C)N(CCC#N)c1ccc(CBr)cc1Cl.
What is the InChIKey of 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile?
The InChIKey is MYBVEEWFPXALHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2/c1-10(2)17(7-3-6-16)13-5-4-11(9-14)8-12(13)15/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile?
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile has a molecular weight of 315.64 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile is sourced from PubChem (CID 107081860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).