4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile

C17H17ClN2O — CID 60943994

IUPAC4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NCc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O/c18-17-9-2-1-6-14(17)13-20-15-7-5-8-16(12-15)21-11-4-3-10-19/h1-2,5-9,12,20H,3-4,11,13H2
InChIKeySIJMTICNHINLDV-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.63
Rot. Bonds7

About 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile

4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile (PubChem CID 60943994) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
PubChem CID60943994
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(NCc2ccccc2Cl)c1
InChIInChI=1S/C17H17ClN2O/c18-17-9-2-1-6-14(17)13-20-15-7-5-8-16(12-15)21-11-4-3-10-19/h1-2,5-9,12,20H,3-4,11,13H2
InChIKeySIJMTICNHINLDV-UHFFFAOYSA-N
XLogP4.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112
N-[(2-chlorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800547
N-[(2-chlorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]aniline
CID 43720825
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
1-[(2-chlorophenyl)methyl]-N-[3-(3-cyanopropoxy)phenyl]-6-oxopyridine-3-carboxamide
CID 112846111
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
CID 54802413
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile (CID 60943994) is 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile is N#CCCCOc1cccc(NCc2ccccc2Cl)c1.
What is the InChIKey of 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile?
The InChIKey is SIJMTICNHINLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-17-9-2-1-6-14(17)13-20-15-7-5-8-16(12-15)21-11-4-3-10-19/h1-2,5-9,12,20H,3-4,11,13H2.
What are the key properties of 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile?
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile has a molecular weight of 300.79 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile is sourced from PubChem (CID 60943994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).