2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile

C11H14N2O — CID 126987104

IUPAC2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile
SMILESC[C@H](O)CNc1cccc(CC#N)c1
InChIInChI=1S/C11H14N2O/c1-9(14)8-13-11-4-2-3-10(7-11)5-6-12/h2-4,7,9,13-14H,5,8H2,1H3/t9-/m0/s1
InChIKeyNIENWTOUMXPSOR-VIFPVBQESA-N
MW190.25 g/mol
LogP1.55
Rot. Bonds4

About 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile

2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile (PubChem CID 126987104) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile
PubChem CID126987104
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile
SMILESC[C@H](O)CNc1cccc(CC#N)c1
InChIInChI=1S/C11H14N2O/c1-9(14)8-13-11-4-2-3-10(7-11)5-6-12/h2-4,7,9,13-14H,5,8H2,1H3/t9-/m0/s1
InChIKeyNIENWTOUMXPSOR-VIFPVBQESA-N
XLogP1.55
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
2-[3-(1-aminopropan-2-ylamino)phenyl]acetonitrile
CID 130704957
(2R)-1-(3-chloroanilino)propan-2-ol
CID 39237835
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
2-[3-(1-fluoroethyl)phenyl]acetonitrile
CID 84764629
2-[3-[(1S)-1-(methylamino)ethyl]phenyl]acetonitrile
CID 130742207
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
2-chloro-N-[3-(cyanomethyl)phenyl]acetamide
CID 130624468
1-(3-nitroanilino)propan-2-ol
CID 43500225
N-[4-(cyanomethyl)phenyl]-2-[3-(hydroxymethyl)anilino]acetamide
CID 110878874

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile (CID 126987104) is 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile is C[C@H](O)CNc1cccc(CC#N)c1.
What is the InChIKey of 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile?
The InChIKey is NIENWTOUMXPSOR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(14)8-13-11-4-2-3-10(7-11)5-6-12/h2-4,7,9,13-14H,5,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile?
2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-2-hydroxypropyl]amino]phenyl]acetonitrile is sourced from PubChem (CID 126987104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).