3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol

C16H21NO — CID 55125764

IUPAC3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)cc1)CC1CCC1
InChIInChI=1S/C16H21NO/c1-17(12-15-4-2-5-15)13-16-9-7-14(8-10-16)6-3-11-18/h7-10,15,18H,2,4-5,11-13H2,1H3
InChIKeyGRTFJYGVDYJQLT-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.26
Rot. Bonds4

About 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 55125764) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID55125764
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)cc1)CC1CCC1
InChIInChI=1S/C16H21NO/c1-17(12-15-4-2-5-15)13-16-9-7-14(8-10-16)6-3-11-18/h7-10,15,18H,2,4-5,11-13H2,1H3
InChIKeyGRTFJYGVDYJQLT-UHFFFAOYSA-N
XLogP2.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[cyclopentylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 63631805
3-[4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 64521221
[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]methanol
CID 112631198
3-[4-[[2,3-dihydro-1H-inden-2-yl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 56875011
3-[cyclobutyl-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]amino]propan-1-ol
CID 102869751
N-(cyclobutylmethyl)-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzamide
CID 107400546
3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol
CID 77092545
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 54991877
3-[4-(2-cyclobutylethoxymethyl)phenyl]prop-2-yn-1-ol
CID 106203857
3-[4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54994778
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methylthiane-2-carboxamide
CID 80596295
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79153083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 55125764) is 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol is CN(Cc1ccc(C#CCO)cc1)CC1CCC1.
What is the InChIKey of 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is GRTFJYGVDYJQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-17(12-15-4-2-5-15)13-16-9-7-14(8-10-16)6-3-11-18/h7-10,15,18H,2,4-5,11-13H2,1H3.
What are the key properties of 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 55125764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).