1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine

C18H21F3N2O — CID 119126444

IUPAC1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
SMILESCOc1cccc(C(CNCc2cc(F)c(F)c(F)c2)N(C)C)c1
InChIInChI=1S/C18H21F3N2O/c1-23(2)17(13-5-4-6-14(9-13)24-3)11-22-10-12-7-15(19)18(21)16(20)8-12/h4-9,17,22H,10-11H2,1-3H3
InChIKeyPOHMZFNMJAJJIO-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.51
Rot. Bonds7

About 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine

1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine (PubChem CID 119126444) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
PubChem CID119126444
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
SMILESCOc1cccc(C(CNCc2cc(F)c(F)c(F)c2)N(C)C)c1
InChIInChI=1S/C18H21F3N2O/c1-23(2)17(13-5-4-6-14(9-13)24-3)11-22-10-12-7-15(19)18(21)16(20)8-12/h4-9,17,22H,10-11H2,1-3H3
InChIKeyPOHMZFNMJAJJIO-UHFFFAOYSA-N
XLogP3.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 43823560
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1H-pyrrol-3-ylmethyl)ethane-1,2-diamine
CID 66408691
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 43823561
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 103605370
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 43398367

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine (CID 119126444) is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine is COc1cccc(C(CNCc2cc(F)c(F)c(F)c2)N(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is POHMZFNMJAJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-23(2)17(13-5-4-6-14(9-13)24-3)11-22-10-12-7-15(19)18(21)16(20)8-12/h4-9,17,22H,10-11H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine?
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 338.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 119126444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).