2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile

C11H13ClN2O2 — CID 126600350

IUPAC2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
SMILESCc1c(NC[C@H](O)CO)ccc(C#N)c1Cl
InChIInChI=1S/C11H13ClN2O2/c1-7-10(14-5-9(16)6-15)3-2-8(4-13)11(7)12/h2-3,9,14-16H,5-6H2,1H3/t9-/m0/s1
InChIKeyNVGUACVDSVGBLL-VIFPVBQESA-N
MW240.69 g/mol
LogP1.29
Rot. Bonds4

About 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile

2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile (PubChem CID 126600350) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
PubChem CID126600350
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
SMILESCc1c(NC[C@H](O)CO)ccc(C#N)c1Cl
InChIInChI=1S/C11H13ClN2O2/c1-7-10(14-5-9(16)6-15)3-2-8(4-13)11(7)12/h2-3,9,14-16H,5-6H2,1H3/t9-/m0/s1
InChIKeyNVGUACVDSVGBLL-VIFPVBQESA-N
XLogP1.29
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
5-(4-chlorophenyl)-2-(2,3-dihydroxypropylamino)benzonitrile
CID 168594037
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 166112085
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 91308232
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
2-(2,3-dihydroxypropylamino)-3-hydroxybenzonitrile
CID 168594955
[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
CID 168597479

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile (CID 126600350) is 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile is Cc1c(NC[C@H](O)CO)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile?
The InChIKey is NVGUACVDSVGBLL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7-10(14-5-9(16)6-15)3-2-8(4-13)11(7)12/h2-3,9,14-16H,5-6H2,1H3/t9-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile?
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile has a molecular weight of 240.69 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile is sourced from PubChem (CID 126600350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).