3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile

C17H17ClN2O — CID 60934911

IUPAC3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1ccc(Cl)cc1NCc1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2O/c1-2-8-21-17-7-6-15(18)10-16(17)20-12-14-5-3-4-13(9-14)11-19/h3-7,9-10,20H,2,8,12H2,1H3
InChIKeyNYJQRWAYJCDDLP-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.61
Rot. Bonds6

About 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile

3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile (PubChem CID 60934911) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile
PubChem CID60934911
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1ccc(Cl)cc1NCc1cccc(C#N)c1
InChIInChI=1S/C17H17ClN2O/c1-2-8-21-17-7-6-15(18)10-16(17)20-12-14-5-3-4-13(9-14)11-19/h3-7,9-10,20H,2,8,12H2,1H3
InChIKeyNYJQRWAYJCDDLP-UHFFFAOYSA-N
XLogP4.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(3-propoxyanilino)methyl]benzonitrile
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5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
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3-[(5-chloro-2-ethoxyanilino)methyl]phenol
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4-[[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]methyl]benzonitrile
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3-[[4-chloro-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
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3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
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3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091
5-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-propoxyaniline
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile (CID 60934911) is 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile is CCCOc1ccc(Cl)cc1NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile?
The InChIKey is NYJQRWAYJCDDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-2-8-21-17-7-6-15(18)10-16(17)20-12-14-5-3-4-13(9-14)11-19/h3-7,9-10,20H,2,8,12H2,1H3.
What are the key properties of 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile?
3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 60934911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).