4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile

C14H18N2O — CID 114480311

IUPAC4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC(O)C1CC1
InChIInChI=1S/C14H18N2O/c1-10-6-11(7-15)2-3-13(10)8-16-9-14(17)12-4-5-12/h2-3,6,12,14,16-17H,4-5,8-9H2,1H3
InChIKeyYZAQLAAHLNYNHH-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.73
Rot. Bonds5

About 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile

4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114480311) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114480311
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC(O)C1CC1
InChIInChI=1S/C14H18N2O/c1-10-6-11(7-15)2-3-13(10)8-16-9-14(17)12-4-5-12/h2-3,6,12,14,16-17H,4-5,8-9H2,1H3
InChIKeyYZAQLAAHLNYNHH-UHFFFAOYSA-N
XLogP1.73
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
CID 114480410
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile (CID 114480311) is 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCC(O)C1CC1.
What is the InChIKey of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is YZAQLAAHLNYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-6-11(7-15)2-3-13(10)8-16-9-14(17)12-4-5-12/h2-3,6,12,14,16-17H,4-5,8-9H2,1H3.
What are the key properties of 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile?
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).