4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile

C14H18N2O2 — CID 106787482

IUPAC4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCC(O)C2CC2)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-18-14-6-10(2-3-12(14)7-15)8-16-9-13(17)11-4-5-11/h2-3,6,11,13,16-17H,4-5,8-9H2,1H3
InChIKeySGNMDASSYLQSOD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.43
Rot. Bonds6

About 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile

4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 106787482) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID106787482
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNCC(O)C2CC2)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-18-14-6-10(2-3-12(14)7-15)8-16-9-13(17)11-4-5-11/h2-3,6,11,13,16-17H,4-5,8-9H2,1H3
InChIKeySGNMDASSYLQSOD-UHFFFAOYSA-N
XLogP1.43
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylamino]-1-cyclopropylethanol
CID 65021909
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789636
4-[[(3-hydroxycyclopentyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106129848
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
1-cyclopropyl-2-[(3-methoxyphenyl)methylamino]ethanol
CID 63294606
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-methoxy-4-[[(2-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 106787316
1-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458
2-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115592709
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-2-methoxybenzonitrile
CID 103699184

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile (CID 106787482) is 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile is COc1cc(CNCC(O)C2CC2)ccc1C#N.
What is the InChIKey of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is SGNMDASSYLQSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-18-14-6-10(2-3-12(14)7-15)8-16-9-13(17)11-4-5-11/h2-3,6,11,13,16-17H,4-5,8-9H2,1H3.
What are the key properties of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile?
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).