2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile

C12H16N2O2 — CID 81303362

IUPAC2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)(C)O)c1
InChIInChI=1S/C12H16N2O2/c1-12(2,15)8-14-11-6-10(16-3)5-4-9(11)7-13/h4-6,14-15H,8H2,1-3H3
InChIKeyBVSBVYWWCFOXIW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.75
Rot. Bonds4

About 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile

2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile (PubChem CID 81303362) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
PubChem CID81303362
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)(C)O)c1
InChIInChI=1S/C12H16N2O2/c1-12(2,15)8-14-11-6-10(16-3)5-4-9(11)7-13/h4-6,14-15H,8H2,1-3H3
InChIKeyBVSBVYWWCFOXIW-UHFFFAOYSA-N
XLogP1.75
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
CID 106145010
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
CID 114384341
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
CID 81300058
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile (CID 81303362) is 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCC(C)(C)O)c1.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile?
The InChIKey is BVSBVYWWCFOXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,15)8-14-11-6-10(16-3)5-4-9(11)7-13/h4-6,14-15H,8H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile?
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 81303362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).