3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile

C16H15BrN2 — CID 24690785

IUPAC3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H15BrN2/c17-15-9-7-14(8-10-15)13-19(12-4-11-18)16-5-2-1-3-6-16/h1-3,5-10H,4,12-13H2
InChIKeyZWVVWGZFBYUSCM-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.37
Rot. Bonds5

About 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile

3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile (PubChem CID 24690785) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
PubChem CID24690785
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
SMILESN#CCCN(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H15BrN2/c17-15-9-7-14(8-10-15)13-19(12-4-11-18)16-5-2-1-3-6-16/h1-3,5-10H,4,12-13H2
InChIKeyZWVVWGZFBYUSCM-UHFFFAOYSA-N
XLogP4.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile
CID 60688873
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
3-[N-[(3-bromo-2,6-difluorophenyl)methyl]anilino]propanenitrile
CID 106263980
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 155634779
N-benzyl-4-bromo-N-butylaniline;N-benzyl-4-bromo-N-ethylaniline;4-bromo-N,N-bis(prop-2-enyl)aniline;4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 160952940
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile (CID 24690785) is 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile is N#CCCN(Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile?
The InChIKey is ZWVVWGZFBYUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c17-15-9-7-14(8-10-15)13-19(12-4-11-18)16-5-2-1-3-6-16/h1-3,5-10H,4,12-13H2.
What are the key properties of 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile?
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile has a molecular weight of 315.21 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 24690785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).