4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile

C10H11ClN2O — CID 130744262

IUPAC4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc([C@@H](N)CCO)c(Cl)c1
InChIInChI=1S/C10H11ClN2O/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2/t10-/m0/s1
InChIKeyJRAOGJSTYNASPD-JTQLQIEISA-N
MW210.66 g/mol
LogP1.59
Rot. Bonds3

About 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile

4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile (PubChem CID 130744262) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
PubChem CID130744262
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc([C@@H](N)CCO)c(Cl)c1
InChIInChI=1S/C10H11ClN2O/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2/t10-/m0/s1
InChIKeyJRAOGJSTYNASPD-JTQLQIEISA-N
XLogP1.59
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
4-(1-aminobut-3-enyl)-3-chlorobenzonitrile
CID 130062377
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 130634446
3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 84711249
(3R)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 130740189
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
CID 171223578

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile (CID 130744262) is 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile is N#Cc1ccc([C@@H](N)CCO)c(Cl)c1.
What is the InChIKey of 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile?
The InChIKey is JRAOGJSTYNASPD-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11ClN2O/c11-9-5-7(6-12)1-2-8(9)10(13)3-4-14/h1-2,5,10,14H,3-4,13H2/t10-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile?
4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile has a molecular weight of 210.66 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile is sourced from PubChem (CID 130744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).