4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile

C12H14ClN3O — CID 79665254

IUPAC4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2c(N)cccc2Cl)CCO1
InChIInChI=1S/C12H14ClN3O/c13-11-2-1-3-12(15)10(11)8-16-4-5-17-9(6-14)7-16/h1-3,9H,4-5,7-8,15H2
InChIKeyIYYQNNNJZXNGEC-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.65
Rot. Bonds2

About 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile

4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile (PubChem CID 79665254) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
PubChem CID79665254
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2c(N)cccc2Cl)CCO1
InChIInChI=1S/C12H14ClN3O/c13-11-2-1-3-12(15)10(11)8-16-4-5-17-9(6-14)7-16/h1-3,9H,4-5,7-8,15H2
InChIKeyIYYQNNNJZXNGEC-UHFFFAOYSA-N
XLogP1.65
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-[(2-methylmorpholin-4-yl)methyl]aniline
CID 63747624
2-[4-[(2,6-dichlorophenyl)methyl]morpholin-2-yl]ethanamine
CID 74237243
4-(2-amino-3-chlorophenyl)morpholine-2-carbonitrile
CID 104834711
3-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 63745239
4-[2-(2-chlorophenyl)-2-hydroxyethyl]morpholine-2-carbonitrile
CID 111105453
4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
CID 113335147
3-chloro-2-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 63745580
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855
6-[(2-cyanomorpholin-4-yl)methyl]pyridine-2-carboxylic acid
CID 106904230
4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide
CID 79681122
4-(pyridin-2-ylmethyl)morpholine-2-carbonitrile
CID 78967411
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile (CID 79665254) is 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile is N#CC1CN(Cc2c(N)cccc2Cl)CCO1.
What is the InChIKey of 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile?
The InChIKey is IYYQNNNJZXNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-11-2-1-3-12(15)10(11)8-16-4-5-17-9(6-14)7-16/h1-3,9H,4-5,7-8,15H2.
What are the key properties of 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile?
4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile has a molecular weight of 251.72 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79665254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).