3-(3-hydroxypropylamino)-2-methylbenzonitrile

C11H14N2O — CID 130644755

IUPAC3-(3-hydroxypropylamino)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1NCCCO
InChIInChI=1S/C11H14N2O/c1-9-10(8-12)4-2-5-11(9)13-6-3-7-14/h2,4-5,13-14H,3,6-7H2,1H3
InChIKeyNUCRRNDMHWHMDZ-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.66
Rot. Bonds4

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

3-(3-hydroxypropylamino)-2-methylbenzonitrile (PubChem CID 130644755) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-(3-hydroxypropylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-hydroxypropylamino)-2-methylbenzonitrile
PubChem CID130644755
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-(3-hydroxypropylamino)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1NCCCO
InChIInChI=1S/C11H14N2O/c1-9-10(8-12)4-2-5-11(9)13-6-3-7-14/h2,4-5,13-14H,3,6-7H2,1H3
InChIKeyNUCRRNDMHWHMDZ-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

3-(ethylamino)-2-methylbenzonitrile
CID 130920510
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
CID 151389625
4-(3-hydroxypropylamino)naphthalene-1-carbonitrile
CID 11148845
3-(2-methylanilino)propan-1-ol
CID 18005925
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
2-(dodecylamino)benzonitrile
CID 63488308
2-(3-aminopropylamino)benzonitrile
CID 62269856
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
3-(3-hydroxypropylamino)-4-methylsulfanylbenzonitrile
CID 75482311
3-[(2-methyl-3-pyridinyl)amino]propan-1-ol
CID 19782834

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylamino)-2-methylbenzonitrile?
The IUPAC name of 3-(3-hydroxypropylamino)-2-methylbenzonitrile (CID 130644755) is 3-(3-hydroxypropylamino)-2-methylbenzonitrile.
What is the SMILES notation for 3-(3-hydroxypropylamino)-2-methylbenzonitrile?
The canonical SMILES for 3-(3-hydroxypropylamino)-2-methylbenzonitrile is Cc1c(C#N)cccc1NCCCO.
What is the InChIKey of 3-(3-hydroxypropylamino)-2-methylbenzonitrile?
The InChIKey is NUCRRNDMHWHMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9-10(8-12)4-2-5-11(9)13-6-3-7-14/h2,4-5,13-14H,3,6-7H2,1H3.
What are the key properties of 3-(3-hydroxypropylamino)-2-methylbenzonitrile?
3-(3-hydroxypropylamino)-2-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 3-(3-hydroxypropylamino)-2-methylbenzonitrile is sourced from PubChem (CID 130644755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).