2-(3-hydroxypropylamino)-5-methylbenzonitrile

C11H14N2O — CID 107927398

IUPAC2-(3-hydroxypropylamino)-5-methylbenzonitrile
SMILESCc1ccc(NCCCO)c(C#N)c1
InChIInChI=1S/C11H14N2O/c1-9-3-4-11(10(7-9)8-12)13-5-2-6-14/h3-4,7,13-14H,2,5-6H2,1H3
InChIKeyQJEGONZCYRJJEA-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.66
Rot. Bonds4

About 2-(3-hydroxypropylamino)-5-methylbenzonitrile

2-(3-hydroxypropylamino)-5-methylbenzonitrile (PubChem CID 107927398) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-5-methylbenzonitrile
PubChem CID107927398
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-(3-hydroxypropylamino)-5-methylbenzonitrile
SMILESCc1ccc(NCCCO)c(C#N)c1
InChIInChI=1S/C11H14N2O/c1-9-3-4-11(10(7-9)8-12)13-5-2-6-14/h3-4,7,13-14H,2,5-6H2,1H3
InChIKeyQJEGONZCYRJJEA-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 107926867
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
3-(3-hydroxypropylamino)-2-methylbenzonitrile
CID 130644755
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile
CID 106305976
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
4-(3-hydroxypropylamino)naphthalene-1-carbonitrile
CID 11148845
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
CID 114016724

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-5-methylbenzonitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-5-methylbenzonitrile (CID 107927398) is 2-(3-hydroxypropylamino)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-5-methylbenzonitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-5-methylbenzonitrile is Cc1ccc(NCCCO)c(C#N)c1.
What is the InChIKey of 2-(3-hydroxypropylamino)-5-methylbenzonitrile?
The InChIKey is QJEGONZCYRJJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9-3-4-11(10(7-9)8-12)13-5-2-6-14/h3-4,7,13-14H,2,5-6H2,1H3.
What are the key properties of 2-(3-hydroxypropylamino)-5-methylbenzonitrile?
2-(3-hydroxypropylamino)-5-methylbenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-5-methylbenzonitrile is sourced from PubChem (CID 107927398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).