2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile

C13H18N2O — CID 107107180

IUPAC2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC(C)CC(C)O
InChIInChI=1S/C13H18N2O/c1-9-5-4-6-12(8-14)13(9)15-10(2)7-11(3)16/h4-6,10-11,15-16H,7H2,1-3H3
InChIKeyPRRZSALHIVIBIC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.44
Rot. Bonds4

About 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile

2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile (PubChem CID 107107180) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
PubChem CID107107180
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC(C)CC(C)O
InChIInChI=1S/C13H18N2O/c1-9-5-4-6-12(8-14)13(9)15-10(2)7-11(3)16/h4-6,10-11,15-16H,7H2,1-3H3
InChIKeyPRRZSALHIVIBIC-UHFFFAOYSA-N
XLogP2.44
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile (CID 107107180) is 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile is Cc1cccc(C#N)c1NC(C)CC(C)O.
What is the InChIKey of 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile?
The InChIKey is PRRZSALHIVIBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-5-4-6-12(8-14)13(9)15-10(2)7-11(3)16/h4-6,10-11,15-16H,7H2,1-3H3.
What are the key properties of 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile?
2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile is sourced from PubChem (CID 107107180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).