4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol

C18H24FNO — CID 107400834

IUPAC4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCCN(Cc1ccc(F)cc1C#CCCO)CC1CCC1
InChIInChI=1S/C18H24FNO/c1-2-20(13-15-6-5-7-15)14-17-9-10-18(19)12-16(17)8-3-4-11-21/h9-10,12,15,21H,2,4-7,11,13-14H2,1H3
InChIKeyKEPPUJXSUJZFAC-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.18
Rot. Bonds6

About 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol

4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 107400834) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID107400834
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCCN(Cc1ccc(F)cc1C#CCCO)CC1CCC1
InChIInChI=1S/C18H24FNO/c1-2-20(13-15-6-5-7-15)14-17-9-10-18(19)12-16(17)8-3-4-11-21/h9-10,12,15,21H,2,4-7,11,13-14H2,1H3
InChIKeyKEPPUJXSUJZFAC-UHFFFAOYSA-N
XLogP3.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.18
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

2-[Ethyl-(2-methyl-benzyl)-amino]-ethanol
CID 13358320
2-{Propyl[2-(trifluoromethyl)benzyl]amino}ethanol
CID 782481
2-[(3-Fluorobenzyl)(propyl)amino]ethanol
CID 783130
2-[(2-Fluorobenzyl)(propyl)amino]ethanol
CID 783351
2-[(4-Fluorobenzyl)(propyl)amino]ethanol
CID 783658
2-[Methyl-(2-methyl-benzyl)-amino]-ethanol
CID 244889
benzylamine, N,N-bis(2-hydroxyethyl)-2-methyl-
CID 44719349
2-[Benzyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]ethanol
CID 146163331
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]pyrrolidin-3-ol
CID 93478465
2-Ethyl-2-{[[3-fluoro-2-(trifluoromethyl)benzyl](methyl)amino]methyl}butan-1-ol
CID 132412409
Dimethyl(2-hydroxyethyl)(o-methylbenzyl)ammonium
CID 414194
3-[Benzyl(methyl)amino]-2-fluoropropan-1-ol
CID 57709559

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 107400834) is 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol is CCN(Cc1ccc(F)cc1C#CCCO)CC1CCC1.
What is the InChIKey of 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is KEPPUJXSUJZFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO/c1-2-20(13-15-6-5-7-15)14-17-9-10-18(19)12-16(17)8-3-4-11-21/h9-10,12,15,21H,2,4-7,11,13-14H2,1H3.
What are the key properties of 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 289.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[cyclobutylmethyl(ethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 107400834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).