3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile

C12H16N2O — CID 115872017

IUPAC3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(C)CO
InChIInChI=1S/C12H16N2O/c1-9(8-15)7-14-12-5-11(6-13)4-3-10(12)2/h3-5,9,14-15H,7-8H2,1-2H3
InChIKeyVDRKOEXFDSCUNM-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.91
Rot. Bonds4

About 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile

3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile (PubChem CID 115872017) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
PubChem CID115872017
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(C)CO
InChIInChI=1S/C12H16N2O/c1-9(8-15)7-14-12-5-11(6-13)4-3-10(12)2/h3-5,9,14-15H,7-8H2,1-2H3
InChIKeyVDRKOEXFDSCUNM-UHFFFAOYSA-N
XLogP1.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
CID 62104480
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62103746
3-(2,4-dimethylanilino)-2-methylpropan-1-ol
CID 115871838
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile?
The IUPAC name of 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile (CID 115872017) is 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCC(C)CO.
What is the InChIKey of 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile?
The InChIKey is VDRKOEXFDSCUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9(8-15)7-14-12-5-11(6-13)4-3-10(12)2/h3-5,9,14-15H,7-8H2,1-2H3.
What are the key properties of 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile?
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 115872017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).