4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile

C14H18ClN3O — CID 64919645

IUPAC4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC(O)CN1CCCC1
InChIInChI=1S/C14H18ClN3O/c15-12-4-3-11(8-16)14(7-12)17-9-13(19)10-18-5-1-2-6-18/h3-4,7,13,17,19H,1-2,5-6,9-10H2
InChIKeyZYMVEEMIMJWHNO-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.08
Rot. Bonds5

About 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile

4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile (PubChem CID 64919645) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
PubChem CID64919645
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC(O)CN1CCCC1
InChIInChI=1S/C14H18ClN3O/c15-12-4-3-11(8-16)14(7-12)17-9-13(19)10-18-5-1-2-6-18/h3-4,7,13,17,19H,1-2,5-6,9-10H2
InChIKeyZYMVEEMIMJWHNO-UHFFFAOYSA-N
XLogP2.08
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-bromo-2-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]benzonitrile
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1-(2,5-dichlorophenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea
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4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
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4-chloro-2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzonitrile
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N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
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1-(2-chloroanilino)-3-morpholin-4-ylpropan-2-ol
CID 60898557

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile (CID 64919645) is 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile is N#Cc1ccc(Cl)cc1NCC(O)CN1CCCC1.
What is the InChIKey of 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
The InChIKey is ZYMVEEMIMJWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-12-4-3-11(8-16)14(7-12)17-9-13(19)10-18-5-1-2-6-18/h3-4,7,13,17,19H,1-2,5-6,9-10H2.
What are the key properties of 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile?
4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile has a molecular weight of 279.77 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile is sourced from PubChem (CID 64919645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).