2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile

C12H15BrN2O — CID 60883116

IUPAC2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
SMILESCCCNCc1cc(Br)ccc1OCC#N
InChIInChI=1S/C12H15BrN2O/c1-2-6-15-9-10-8-11(13)3-4-12(10)16-7-5-14/h3-4,8,15H,2,6-7,9H2,1H3
InChIKeyQCOXDGLSJFZYCK-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.85
Rot. Bonds6

About 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile

2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile (PubChem CID 60883116) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
PubChem CID60883116
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
SMILESCCCNCc1cc(Br)ccc1OCC#N
InChIInChI=1S/C12H15BrN2O/c1-2-6-15-9-10-8-11(13)3-4-12(10)16-7-5-14/h3-4,8,15H,2,6-7,9H2,1H3
InChIKeyQCOXDGLSJFZYCK-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(cyanomethyl)acetamide
CID 60882931
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
CID 169385065
2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile (CID 60883116) is 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile is CCCNCc1cc(Br)ccc1OCC#N.
What is the InChIKey of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile?
The InChIKey is QCOXDGLSJFZYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-2-6-15-9-10-8-11(13)3-4-12(10)16-7-5-14/h3-4,8,15H,2,6-7,9H2,1H3.
What are the key properties of 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile?
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile has a molecular weight of 283.17 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile is sourced from PubChem (CID 60883116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).