2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile

C13H19N3O — CID 114063783

IUPAC2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
SMILESCNCc1ccc(N(C)CC(C)O)c(C#N)c1
InChIInChI=1S/C13H19N3O/c1-10(17)9-16(3)13-5-4-11(8-15-2)6-12(13)7-14/h4-6,10,15,17H,8-9H2,1-3H3
InChIKeyDQVVRGNAZUKVQJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.09
Rot. Bonds5

About 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile

2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile (PubChem CID 114063783) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
PubChem CID114063783
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
SMILESCNCc1ccc(N(C)CC(C)O)c(C#N)c1
InChIInChI=1S/C13H19N3O/c1-10(17)9-16(3)13-5-4-11(8-15-2)6-12(13)7-14/h4-6,10,15,17H,8-9H2,1-3H3
InChIKeyDQVVRGNAZUKVQJ-UHFFFAOYSA-N
XLogP1.09
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-(methylaminomethyl)-2-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 114063804
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 107927024
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
CID 115658291
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
CID 75482314
3-chloro-2-[2-hydroxypropyl(methyl)amino]pyridine-4-carbonitrile
CID 107057550
1-[4-(aminomethyl)-2-fluoro-N-methylanilino]propan-2-ol
CID 62335484
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
N-methyl-4-(methylaminomethyl)-N-(2-methylpropyl)aniline
CID 43281929

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile?
The IUPAC name of 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile (CID 114063783) is 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile.
What is the SMILES notation for 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile?
The canonical SMILES for 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile is CNCc1ccc(N(C)CC(C)O)c(C#N)c1.
What is the InChIKey of 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile?
The InChIKey is DQVVRGNAZUKVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(17)9-16(3)13-5-4-11(8-15-2)6-12(13)7-14/h4-6,10,15,17H,8-9H2,1-3H3.
What are the key properties of 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile?
2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile is sourced from PubChem (CID 114063783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).