3-[(benzylamino)methyl]-4-bromobenzonitrile

C15H13BrN2 — CID 67212465

IUPAC3-[(benzylamino)methyl]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)c(CNCc2ccccc2)c1
InChIInChI=1S/C15H13BrN2/c16-15-7-6-13(9-17)8-14(15)11-18-10-12-4-2-1-3-5-12/h1-8,18H,10-11H2
InChIKeyWZFGKCKNCSYNMG-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.61
Rot. Bonds4

About 3-[(benzylamino)methyl]-4-bromobenzonitrile

3-[(benzylamino)methyl]-4-bromobenzonitrile (PubChem CID 67212465) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-4-bromobenzonitrile.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-4-bromobenzonitrile
PubChem CID67212465
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name3-[(benzylamino)methyl]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)c(CNCc2ccccc2)c1
InChIInChI=1S/C15H13BrN2/c16-15-7-6-13(9-17)8-14(15)11-18-10-12-4-2-1-3-5-12/h1-8,18H,10-11H2
InChIKeyWZFGKCKNCSYNMG-UHFFFAOYSA-N
XLogP3.61
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-4-bromobenzonitrile?
The IUPAC name of 3-[(benzylamino)methyl]-4-bromobenzonitrile (CID 67212465) is 3-[(benzylamino)methyl]-4-bromobenzonitrile.
What is the SMILES notation for 3-[(benzylamino)methyl]-4-bromobenzonitrile?
The canonical SMILES for 3-[(benzylamino)methyl]-4-bromobenzonitrile is N#Cc1ccc(Br)c(CNCc2ccccc2)c1.
What is the InChIKey of 3-[(benzylamino)methyl]-4-bromobenzonitrile?
The InChIKey is WZFGKCKNCSYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c16-15-7-6-13(9-17)8-14(15)11-18-10-12-4-2-1-3-5-12/h1-8,18H,10-11H2.
What are the key properties of 3-[(benzylamino)methyl]-4-bromobenzonitrile?
3-[(benzylamino)methyl]-4-bromobenzonitrile has a molecular weight of 301.19 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-4-bromobenzonitrile is sourced from PubChem (CID 67212465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).