4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile

C12H14BrN3O — CID 113335147

IUPAC4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(Br)c(N)c2)CCO1
InChIInChI=1S/C12H14BrN3O/c13-11-2-1-9(5-12(11)15)7-16-3-4-17-10(6-14)8-16/h1-2,5,10H,3-4,7-8,15H2
InChIKeyZGWHPXAGWMMLRS-UHFFFAOYSA-N
MW296.17 g/mol
LogP1.76
Rot. Bonds2

About 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile

4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile (PubChem CID 113335147) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
PubChem CID113335147
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(Br)c(N)c2)CCO1
InChIInChI=1S/C12H14BrN3O/c13-11-2-1-9(5-12(11)15)7-16-3-4-17-10(6-14)8-16/h1-2,5,10H,3-4,7-8,15H2
InChIKeyZGWHPXAGWMMLRS-UHFFFAOYSA-N
XLogP1.76
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 78946188
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009
4-[(3-bromo-2,6-difluorophenyl)methyl]morpholine-2-carbonitrile
CID 106264004
4-[(2-cyano-4-pyridinyl)methyl]morpholine-2-carbonitrile
CID 79674868
2-[4-[(2-cyanomorpholin-4-yl)methyl]phenyl]acetohydrazide
CID 105352027
N-[4-[[(2R)-2-cyanomorpholin-4-yl]methyl]phenyl]methanesulfonamide
CID 95621715
2-bromo-5-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 115557043
4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
CID 79665254
methyl 4-[(2-cyanomorpholin-4-yl)methyl]-2-fluorobenzoate
CID 103749404
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile (CID 113335147) is 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile is N#CC1CN(Cc2ccc(Br)c(N)c2)CCO1.
What is the InChIKey of 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile?
The InChIKey is ZGWHPXAGWMMLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-11-2-1-9(5-12(11)15)7-16-3-4-17-10(6-14)8-16/h1-2,5,10H,3-4,7-8,15H2.
What are the key properties of 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile?
4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile has a molecular weight of 296.17 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 113335147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).