4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol

C15H21NO — CID 54969690

IUPAC4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCC(C)N(C)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H21NO/c1-13(2)16(3)12-15-9-6-8-14(11-15)7-4-5-10-17/h6,8-9,11,13,17H,5,10,12H2,1-3H3
InChIKeyBNGHHSRFHKDIHU-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.26
Rot. Bonds4

About 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol

4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 54969690) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID54969690
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCC(C)N(C)Cc1cccc(C#CCCO)c1
InChIInChI=1S/C15H21NO/c1-13(2)16(3)12-15-9-6-8-14(11-15)7-4-5-10-17/h6,8-9,11,13,17H,5,10,12H2,1-3H3
InChIKeyBNGHHSRFHKDIHU-UHFFFAOYSA-N
XLogP2.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
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

4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3,3-trimethylurea
CID 79154096
3-[3-[[methyl(3-methylbutan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54969600
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79482196
1-ethyl-3-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1,3-dimethylurea
CID 79162479
4-[3-[[2-methoxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54970325
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
4-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969840
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970136
3-cyclobutyl-1-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-1-methylurea
CID 116658755

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol (CID 54969690) is 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol is CC(C)N(C)Cc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is BNGHHSRFHKDIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13(2)16(3)12-15-9-6-8-14(11-15)7-4-5-10-17/h6,8-9,11,13,17H,5,10,12H2,1-3H3.
What are the key properties of 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 231.34 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 4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54969690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).