3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile

C12H14BrClN2 — CID 104695344

IUPAC3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H14BrClN2/c1-2-11(5-6-15)16-8-9-7-10(13)3-4-12(9)14/h3-4,7,11,16H,2,5,8H2,1H3
InChIKeyDICKCGJWQNBAKI-UHFFFAOYSA-N
MW301.62 g/mol
LogP3.88
Rot. Bonds5

About 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile

3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile (PubChem CID 104695344) has the molecular formula C12H14BrClN2 and a molecular weight of 301.62 g/mol. Its IUPAC name is 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
PubChem CID104695344
Molecular FormulaC12H14BrClN2
Molecular Weight301.62 g/mol
Exact Mass300.00
IUPAC Name3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H14BrClN2/c1-2-11(5-6-15)16-8-9-7-10(13)3-4-12(9)14/h3-4,7,11,16H,2,5,8H2,1H3
InChIKeyDICKCGJWQNBAKI-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile (CID 104695344) is 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(Br)ccc1Cl.
What is the InChIKey of 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile?
The InChIKey is DICKCGJWQNBAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2/c1-2-11(5-6-15)16-8-9-7-10(13)3-4-12(9)14/h3-4,7,11,16H,2,5,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile?
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile has a molecular weight of 301.62 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile is sourced from PubChem (CID 104695344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).