2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile

C15H22N2O — CID 107931329

IUPAC2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
SMILESCc1ccc(NCC(O)CC(C)(C)C)c(C#N)c1
InChIInChI=1S/C15H22N2O/c1-11-5-6-14(12(7-11)9-16)17-10-13(18)8-15(2,3)4/h5-7,13,17-18H,8,10H2,1-4H3
InChIKeyJAUCEQBDDYZNGT-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.08
Rot. Bonds4

About 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile

2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile (PubChem CID 107931329) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
PubChem CID107931329
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
SMILESCc1ccc(NCC(O)CC(C)(C)C)c(C#N)c1
InChIInChI=1S/C15H22N2O/c1-11-5-6-14(12(7-11)9-16)17-10-13(18)8-15(2,3)4/h5-7,13,17-18H,8,10H2,1-4H3
InChIKeyJAUCEQBDDYZNGT-UHFFFAOYSA-N
XLogP3.08
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
2-[[2-(dimethylamino)-2-methylpropyl]amino]-5-methylbenzonitrile
CID 107927307
2-[(2-amino-2-ethylbutyl)amino]-5-methylbenzonitrile
CID 114017469
2-[(2-hydroxy-4,4-dimethylpentyl)amino]pyridine-3-carbonitrile
CID 103674836
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
CID 107153174
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile (CID 107931329) is 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile is Cc1ccc(NCC(O)CC(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile?
The InChIKey is JAUCEQBDDYZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-5-6-14(12(7-11)9-16)17-10-13(18)8-15(2,3)4/h5-7,13,17-18H,8,10H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile?
2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile is sourced from PubChem (CID 107931329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).