5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile

C15H20ClN3O — CID 163219870

IUPAC5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N)c(N2CCCCC2CCCO)cc1Cl
InChIInChI=1S/C15H20ClN3O/c16-13-9-15(14(18)8-11(13)10-17)19-6-2-1-4-12(19)5-3-7-20/h8-9,12,20H,1-7,18H2
InChIKeyXPUHTRDLQMWNLL-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.93
Rot. Bonds4

About 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile

5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile (PubChem CID 163219870) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile
PubChem CID163219870
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N)c(N2CCCCC2CCCO)cc1Cl
InChIInChI=1S/C15H20ClN3O/c16-13-9-15(14(18)8-11(13)10-17)19-6-2-1-4-12(19)5-3-7-20/h8-9,12,20H,1-7,18H2
InChIKeyXPUHTRDLQMWNLL-UHFFFAOYSA-N
XLogP2.93
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-4-[2-(4-hydroxybutyl)piperidin-1-yl]benzonitrile
CID 163219897
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 163219894
2-chloro-6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 83076327
2-[1-(2-amino-4,5-dimethoxyphenyl)piperidin-2-yl]ethanol
CID 83001586
3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81152031
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
6-amino-5-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425538
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 82775130
2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 117028581
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
3-[1-(4-amino-2-fluoro-5-methoxyphenyl)pyrrolidin-2-yl]propan-1-ol
CID 107259161
2-[1-(5-amino-1H-indazol-6-yl)piperidin-2-yl]ethanol
CID 107488175

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile (CID 163219870) is 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile is N#Cc1cc(N)c(N2CCCCC2CCCO)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile?
The InChIKey is XPUHTRDLQMWNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-13-9-15(14(18)8-11(13)10-17)19-6-2-1-4-12(19)5-3-7-20/h8-9,12,20H,1-7,18H2.
What are the key properties of 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile?
5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile has a molecular weight of 293.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-[2-(3-hydroxypropyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 163219870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).