3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol

C16H23NO — CID 54969600

IUPAC3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCC(C)C(C)N(C)Cc1cccc(C#CCO)c1
InChIInChI=1S/C16H23NO/c1-13(2)14(3)17(4)12-16-8-5-7-15(11-16)9-6-10-18/h5,7-8,11,13-14,18H,10,12H2,1-4H3
InChIKeyYCTQTFPTWPZNNJ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.51
Rot. Bonds4

About 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54969600) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID54969600
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCC(C)C(C)N(C)Cc1cccc(C#CCO)c1
InChIInChI=1S/C16H23NO/c1-13(2)14(3)17(4)12-16-8-5-7-15(11-16)9-6-10-18/h5,7-8,11,13-14,18H,10,12H2,1-4H3
InChIKeyYCTQTFPTWPZNNJ-UHFFFAOYSA-N
XLogP2.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.51
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-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970136
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenol
CID 82977466
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-N,3,3-trimethylbutan-2-amine
CID 55008747
[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 54971061
1-[[tert-butylsulfamoyl(methyl)amino]methyl]-3-(3-hydroxyprop-1-ynyl)benzene
CID 114811844
3-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 55012359
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
[4-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]methanol
CID 112631162
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 54969600) is 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol is CC(C)C(C)N(C)Cc1cccc(C#CCO)c1.
What is the InChIKey of 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is YCTQTFPTWPZNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13(2)14(3)17(4)12-16-8-5-7-15(11-16)9-6-10-18/h5,7-8,11,13-14,18H,10,12H2,1-4H3.
What are the key properties of 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 245.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54969600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).