2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile

C17H17ClN2O2 — CID 133297366

IUPAC2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
SMILESCOCCOc1cccc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C17H17ClN2O2/c1-21-7-8-22-16-4-2-3-13(9-16)12-20-15-6-5-14(11-19)17(18)10-15/h2-6,9-10,20H,7-8,12H2,1H3
InChIKeyBBSYWYDVBBTUDO-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.85
Rot. Bonds7

About 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile

2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile (PubChem CID 133297366) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
PubChem CID133297366
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
SMILESCOCCOc1cccc(CNc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C17H17ClN2O2/c1-21-7-8-22-16-4-2-3-13(9-16)12-20-15-6-5-14(11-19)17(18)10-15/h2-6,9-10,20H,7-8,12H2,1H3
InChIKeyBBSYWYDVBBTUDO-UHFFFAOYSA-N
XLogP3.85
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
2-chloro-N-[[3-(2-methoxyethoxy)phenyl]methyl]pyridin-4-amine
CID 133374314
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54797591
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 115367213
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
N-[(3,4-dimethylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60935517

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile (CID 133297366) is 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile is COCCOc1cccc(CNc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is BBSYWYDVBBTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-21-7-8-22-16-4-2-3-13(9-16)12-20-15-6-5-14(11-19)17(18)10-15/h2-6,9-10,20H,7-8,12H2,1H3.
What are the key properties of 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile?
2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 316.79 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133297366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).