2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol

C15H23F3N2O — CID 104552800

IUPAC2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(C)C(C)CO)cc1C(F)(F)F
InChIInChI=1S/C15H23F3N2O/c1-4-7-19-9-12-5-6-13(20(3)11(2)10-21)8-14(12)15(16,17)18/h5-6,8,11,19,21H,4,7,9-10H2,1-3H3
InChIKeyFLBDMDYHQSIQSK-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.02
Rot. Bonds7

About 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol

2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol (PubChem CID 104552800) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
PubChem CID104552800
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(C)C(C)CO)cc1C(F)(F)F
InChIInChI=1S/C15H23F3N2O/c1-4-7-19-9-12-5-6-13(20(3)11(2)10-21)8-14(12)15(16,17)18/h5-6,8,11,19,21H,4,7,9-10H2,1-3H3
InChIKeyFLBDMDYHQSIQSK-UHFFFAOYSA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(ethylaminomethyl)-N,3-dimethylanilino]propan-1-ol
CID 104552910
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
2-[5-bromo-N-methyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 104552856
5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104551934
4-(aminomethyl)-N-(1-methoxypropan-2-yl)-N-methyl-3-(trifluoromethyl)aniline
CID 61450136
tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 170306134
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
N-[4-(ethylaminomethyl)-3-(trifluoromethyl)phenyl]-N-methyloxolan-3-amine
CID 82730015
4-(aminomethyl)-N-methyl-N-pentan-3-yl-3-(trifluoromethyl)aniline
CID 43570547
4-(aminomethyl)-N-methyl-N-(3-methylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 43569586
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
N-ethyl-3-methyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 62134332

Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol?
The IUPAC name of 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol (CID 104552800) is 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol.
What is the SMILES notation for 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol?
The canonical SMILES for 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol is CCCNCc1ccc(N(C)C(C)CO)cc1C(F)(F)F.
What is the InChIKey of 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol?
The InChIKey is FLBDMDYHQSIQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-4-7-19-9-12-5-6-13(20(3)11(2)10-21)8-14(12)15(16,17)18/h5-6,8,11,19,21H,4,7,9-10H2,1-3H3.
What are the key properties of 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol?
2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol has a molecular weight of 304.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol is sourced from PubChem (CID 104552800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).