(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine

C15H24F3N3O2 — CID 147773142

IUPAC(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine
SMILESCCN[C@@H](C[C@@H](NNC)C(F)(F)F)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H24F3N3O2/c1-5-20-11(9-14(21-19-2)15(16,17)18)10-6-7-12(22-3)13(8-10)23-4/h6-8,11,14,19-21H,5,9H2,1-4H3/t11-,14+/m0/s1
InChIKeyHGHZUKFCMOWINA-SMDDNHRTSA-N
MW335.37 g/mol
LogP2.40
Rot. Bonds9

About (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine

(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine (PubChem CID 147773142) has the molecular formula C15H24F3N3O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine.

Molecular Properties

Compound Name(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine
PubChem CID147773142
Molecular FormulaC15H24F3N3O2
Molecular Weight335.37 g/mol
Exact Mass335.18
IUPAC Name(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine
SMILESCCN[C@@H](C[C@@H](NNC)C(F)(F)F)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H24F3N3O2/c1-5-20-11(9-14(21-19-2)15(16,17)18)10-6-7-12(22-3)13(8-10)23-4/h6-8,11,14,19-21H,5,9H2,1-4H3/t11-,14+/m0/s1
InChIKeyHGHZUKFCMOWINA-SMDDNHRTSA-N
XLogP2.40
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
2-(3,4-dimethoxyphenyl)-2-(ethylamino)ethanol
CID 61048531
1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 103778096
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
N-ethyl-1-(4-fluoro-3-methoxyphenyl)-3-methylbutan-1-amine
CID 115782357
1-(3,4-dimethoxyphenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 105141191
N-ethyl-1-(3-methoxy-4-methylphenyl)-3-methylbutan-1-amine
CID 115782382
N,3-diethyl-1-(3-methoxy-4-methylphenyl)pentan-1-amine
CID 105028177
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine?
The IUPAC name of (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine (CID 147773142) is (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine.
What is the SMILES notation for (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine?
The canonical SMILES for (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine is CCN[C@@H](C[C@@H](NNC)C(F)(F)F)c1ccc(OC)c(OC)c1.
What is the InChIKey of (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine?
The InChIKey is HGHZUKFCMOWINA-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H24F3N3O2/c1-5-20-11(9-14(21-19-2)15(16,17)18)10-6-7-12(22-3)13(8-10)23-4/h6-8,11,14,19-21H,5,9H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine?
(1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine has a molecular weight of 335.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(3,4-dimethoxyphenyl)-N-ethyl-4,4,4-trifluoro-3-(2-methylhydrazinyl)butan-1-amine is sourced from PubChem (CID 147773142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).