2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile

C15H13BrN2O — CID 102624987

IUPAC2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile
SMILESN#CCc1cc(OCc2ccccc2Br)ccc1N
InChIInChI=1S/C15H13BrN2O/c16-14-4-2-1-3-12(14)10-19-13-5-6-15(18)11(9-13)7-8-17/h1-6,9H,7,10,18H2
InChIKeyUAPQZKOAALKJPS-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.68
Rot. Bonds4

About 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile

2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile (PubChem CID 102624987) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile
PubChem CID102624987
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile
SMILESN#CCc1cc(OCc2ccccc2Br)ccc1N
InChIInChI=1S/C15H13BrN2O/c16-14-4-2-1-3-12(14)10-19-13-5-6-15(18)11(9-13)7-8-17/h1-6,9H,7,10,18H2
InChIKeyUAPQZKOAALKJPS-UHFFFAOYSA-N
XLogP3.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-[(4-chlorophenyl)methoxy]phenyl]acetonitrile
CID 102624960
2-[4-[(2-aminophenyl)methoxy]phenyl]acetonitrile
CID 18069564
4-[(2-bromophenyl)methoxy]-2-propan-2-yloxyaniline
CID 83002347
3-bromo-5-[(2-bromophenyl)methoxy]benzonitrile
CID 102818236
2-[2-amino-5-(3-ethoxyphenoxy)phenyl]acetonitrile
CID 102624933
5-[(2-bromophenyl)methoxy]-2,3-dihydro-1H-indene
CID 60644006
4-[4-[(2-bromophenyl)methoxy]phenyl]benzonitrile
CID 7670973
2-[2-amino-5-(3,3-dimethylbutoxy)phenyl]acetonitrile
CID 102624966
5-[(2-bromophenyl)methoxy]-2-nitroaniline
CID 106752101
2-[2-amino-5-(2-bromo-4-methoxyphenoxy)phenyl]acetonitrile
CID 102624994
2-bromo-4-[(2-bromophenyl)methoxy]-1-fluorobenzene
CID 83232064
2-[2-amino-5-(2-methylphenoxy)phenyl]acetonitrile
CID 102624823

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile (CID 102624987) is 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile is N#CCc1cc(OCc2ccccc2Br)ccc1N.
What is the InChIKey of 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile?
The InChIKey is UAPQZKOAALKJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-14-4-2-1-3-12(14)10-19-13-5-6-15(18)11(9-13)7-8-17/h1-6,9H,7,10,18H2.
What are the key properties of 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile?
2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(2-bromophenyl)methoxy]phenyl]acetonitrile is sourced from PubChem (CID 102624987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).