4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile

C16H15ClN2O2 — CID 60901052

IUPAC4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)COc2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c17-15-3-1-2-4-16(15)21-11-14(20)10-19-13-7-5-12(9-18)6-8-13/h1-8,14,19-20H,10-11H2
InChIKeyQPPCUMBBCPGRJA-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.06
Rot. Bonds6

About 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile

4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 60901052) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
PubChem CID60901052
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)COc2ccccc2Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c17-15-3-1-2-4-16(15)21-11-14(20)10-19-13-7-5-12(9-18)6-8-13/h1-8,14,19-20H,10-11H2
InChIKeyQPPCUMBBCPGRJA-UHFFFAOYSA-N
XLogP3.06
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
CID 60720665
1-(2-chlorophenoxy)-3-(3,4-difluoroanilino)propan-2-ol
CID 60898768
4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095
1-(3-chloro-5-fluoroanilino)-3-(2-chlorophenoxy)propan-2-ol
CID 107365030
1-(2-chlorophenoxy)-3-(2-methoxyanilino)propan-2-ol
CID 60898981
1-(2,4-dichlorophenoxy)-3-(4-fluoroanilino)propan-2-ol
CID 60898363
(2R)-1-(2-chlorophenoxy)-3-[(5-chloro-2-pyridinyl)amino]propan-2-ol
CID 51699355
1-(3-chloro-4-fluoroanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 83095315
1-(3,4-dichloroanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 60898108
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
CID 60901635
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-(4-bromoanilino)-3-naphthalen-1-yloxypropan-2-ol
CID 23884461

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile (CID 60901052) is 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile is N#Cc1ccc(NCC(O)COc2ccccc2Cl)cc1.
What is the InChIKey of 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is QPPCUMBBCPGRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-15-3-1-2-4-16(15)21-11-14(20)10-19-13-7-5-12(9-18)6-8-13/h1-8,14,19-20H,10-11H2.
What are the key properties of 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile?
4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 60901052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).