3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile

C15H18N2O — CID 54991877

IUPAC3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1ccc(C#CCO)cc1
InChIInChI=1S/C15H18N2O/c1-13(10-16)11-17(2)12-15-7-5-14(6-8-15)4-3-9-18/h5-8,13,18H,9,11-12H2,1-2H3
InChIKeyBRKDECALOULUED-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.62
Rot. Bonds4

About 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile

3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile (PubChem CID 54991877) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
PubChem CID54991877
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)Cc1ccc(C#CCO)cc1
InChIInChI=1S/C15H18N2O/c1-13(10-16)11-17(2)12-15-7-5-14(6-8-15)4-3-9-18/h5-8,13,18H,9,11-12H2,1-2H3
InChIKeyBRKDECALOULUED-UHFFFAOYSA-N
XLogP1.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 79710530
2-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 105351827
3-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970088
3-[4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79491415
3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55125764
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol
CID 79710757
3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 56875011
4-[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 81061615
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile (CID 54991877) is 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)Cc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is BRKDECALOULUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-13(10-16)11-17(2)12-15-7-5-14(6-8-15)4-3-9-18/h5-8,13,18H,9,11-12H2,1-2H3.
What are the key properties of 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile?
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 242.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 54991877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).