2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile

C20H17BrN2 — CID 10451457

IUPAC2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile
SMILESN#CCN(Cc1ccc2ccccc2c1)Cc1ccccc1Br
InChIInChI=1S/C20H17BrN2/c21-20-8-4-3-7-19(20)15-23(12-11-22)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13H,12,14-15H2
InChIKeyBBCVYROSBROFPG-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.13
Rot. Bonds5

About 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile

2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile (PubChem CID 10451457) has the molecular formula C20H17BrN2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile
PubChem CID10451457
Molecular FormulaC20H17BrN2
Molecular Weight365.27 g/mol
Exact Mass364.06
IUPAC Name2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile
SMILESN#CCN(Cc1ccc2ccccc2c1)Cc1ccccc1Br
InChIInChI=1S/C20H17BrN2/c21-20-8-4-3-7-19(20)15-23(12-11-22)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13H,12,14-15H2
InChIKeyBBCVYROSBROFPG-UHFFFAOYSA-N
XLogP5.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
The IUPAC name of 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile (CID 10451457) is 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
The canonical SMILES for 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile is N#CCN(Cc1ccc2ccccc2c1)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
The InChIKey is BBCVYROSBROFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2/c21-20-8-4-3-7-19(20)15-23(12-11-22)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13H,12,14-15H2.
What are the key properties of 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile?
2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile has a molecular weight of 365.27 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile is sourced from PubChem (CID 10451457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).