2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile

C14H20N2O — CID 107199604

IUPAC2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N(C)CCCCCO
InChIInChI=1S/C14H20N2O/c1-12-7-6-8-13(11-15)14(12)16(2)9-4-3-5-10-17/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyCUFGXSRDLPKTHF-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.47
Rot. Bonds6

About 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile

2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile (PubChem CID 107199604) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
PubChem CID107199604
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N(C)CCCCCO
InChIInChI=1S/C14H20N2O/c1-12-7-6-8-13(11-15)14(12)16(2)9-4-3-5-10-17/h6-8,17H,3-5,9-10H2,1-2H3
InChIKeyCUFGXSRDLPKTHF-UHFFFAOYSA-N
XLogP2.47
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
CID 107107122
2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
CID 107107039
2-[butyl(ethyl)amino]-3-methylbenzonitrile
CID 107106343
2-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 107106481
3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
CID 107106506
3-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 107106576
N'-(2,6-dimethylphenyl)-N'-methylbutane-1,4-diamine
CID 94255608
N-(2-cyanophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107199658
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 107106729
6-(N,3-dimethylanilino)hexan-1-ol
CID 103737894
2-[9-bromononyl(methyl)amino]benzonitrile
CID 105343840
5-(N,4-dimethylanilino)pentan-1-ol
CID 62226910

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile (CID 107199604) is 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1N(C)CCCCCO.
What is the InChIKey of 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile?
The InChIKey is CUFGXSRDLPKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-12-7-6-8-13(11-15)14(12)16(2)9-4-3-5-10-17/h6-8,17H,3-5,9-10H2,1-2H3.
What are the key properties of 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile?
2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107199604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).