5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile

C16H15ClN2O2 — CID 168594037

IUPAC5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)ccc1NCC(O)CO
InChIInChI=1S/C16H15ClN2O2/c17-14-4-1-11(2-5-14)12-3-6-16(13(7-12)8-18)19-9-15(21)10-20/h1-7,15,19-21H,9-10H2
InChIKeyJNXCAXJERZLQOH-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.64
Rot. Bonds5

About 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile

5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile (PubChem CID 168594037) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile
PubChem CID168594037
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)ccc1NCC(O)CO
InChIInChI=1S/C16H15ClN2O2/c17-14-4-1-11(2-5-14)12-3-6-16(13(7-12)8-18)19-9-15(21)10-20/h1-7,15,19-21H,9-10H2
InChIKeyJNXCAXJERZLQOH-UHFFFAOYSA-N
XLogP2.64
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 63296830
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile
CID 133337915
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168593744
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile (CID 168594037) is 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile is N#Cc1cc(-c2ccc(Cl)cc2)ccc1NCC(O)CO.
What is the InChIKey of 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile?
The InChIKey is JNXCAXJERZLQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-14-4-1-11(2-5-14)12-3-6-16(13(7-12)8-18)19-9-15(21)10-20/h1-7,15,19-21H,9-10H2.
What are the key properties of 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile?
5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile has a molecular weight of 302.76 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile is sourced from PubChem (CID 168594037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).