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

C15H22N2O2 — CID 106145010

IUPAC2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)(C)CCCO)c1
InChIInChI=1S/C15H22N2O2/c1-15(2,7-4-8-18)11-17-14-9-13(19-3)6-5-12(14)10-16/h5-6,9,17-18H,4,7-8,11H2,1-3H3
InChIKeyWVXNNIQFKNSFEC-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.78
Rot. Bonds7

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

2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile (PubChem CID 106145010) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
PubChem CID106145010
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)(C)CCCO)c1
InChIInChI=1S/C15H22N2O2/c1-15(2,7-4-8-18)11-17-14-9-13(19-3)6-5-12(14)10-16/h5-6,9,17-18H,4,7-8,11H2,1-3H3
InChIKeyWVXNNIQFKNSFEC-UHFFFAOYSA-N
XLogP2.78
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
CID 103896033
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
CID 81300058
2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile (CID 106145010) is 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCC(C)(C)CCCO)c1.
What is the InChIKey of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile?
The InChIKey is WVXNNIQFKNSFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,7-4-8-18)11-17-14-9-13(19-3)6-5-12(14)10-16/h5-6,9,17-18H,4,7-8,11H2,1-3H3.
What are the key properties of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile?
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile has a molecular weight of 262.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 106145010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).