N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine

C16H24F3NO — CID 170290544

IUPACN-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C(F)(F)F)c(C(C)(C)C)cc1OC
InChIInChI=1S/C16H24F3NO/c1-6-7-20-10-11-8-13(16(17,18)19)12(15(2,3)4)9-14(11)21-5/h8-9,20H,6-7,10H2,1-5H3
InChIKeyAFOCVWYLFVICOU-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.51
Rot. Bonds5

About N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine

N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 170290544) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID170290544
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C(F)(F)F)c(C(C)(C)C)cc1OC
InChIInChI=1S/C16H24F3NO/c1-6-7-20-10-11-8-13(16(17,18)19)12(15(2,3)4)9-14(11)21-5/h8-9,20H,6-7,10H2,1-5H3
InChIKeyAFOCVWYLFVICOU-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine
CID 58965203
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
N-[[5-(3,4-dimethylphenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63424666
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205811
2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]-N-(naphthalen-1-ylmethyl)ethanamine
CID 166130267
N-ethyl-N'-[(2-methoxy-4,5-dimethylphenyl)methyl]ethane-1,2-diamine
CID 115205818
N-[(2-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 43472507
N-[[5-fluoro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 107695788
N-[[5-fluoro-2-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107695941
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224

Frequently Asked Questions

What is the IUPAC name of N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 170290544) is N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(C(F)(F)F)c(C(C)(C)C)cc1OC.
What is the InChIKey of N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is AFOCVWYLFVICOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-6-7-20-10-11-8-13(16(17,18)19)12(15(2,3)4)9-14(11)21-5/h8-9,20H,6-7,10H2,1-5H3.
What are the key properties of N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 303.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 170290544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).