N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine

C19H23F3N2 — CID 87973113

IUPACN',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine
SMILESCc1c(F)cc(-c2ccc(CNCCCN(C)C)cc2)c(F)c1F
InChIInChI=1S/C19H23F3N2/c1-13-17(20)11-16(19(22)18(13)21)15-7-5-14(6-8-15)12-23-9-4-10-24(2)3/h5-8,11,23H,4,9-10,12H2,1-3H3
InChIKeyRDXLLQGJLXWZQH-UHFFFAOYSA-N
MW336.40 g/mol
LogP4.12
Rot. Bonds7

About N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine

N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine (PubChem CID 87973113) has the molecular formula C19H23F3N2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine
PubChem CID87973113
Molecular FormulaC19H23F3N2
Molecular Weight336.40 g/mol
Exact Mass336.18
IUPAC NameN',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine
SMILESCc1c(F)cc(-c2ccc(CNCCCN(C)C)cc2)c(F)c1F
InChIInChI=1S/C19H23F3N2/c1-13-17(20)11-16(19(22)18(13)21)15-7-5-14(6-8-15)12-23-9-4-10-24(2)3/h5-8,11,23H,4,9-10,12H2,1-3H3
InChIKeyRDXLLQGJLXWZQH-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine
CID 87717111
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
2-morpholin-4-yl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethanamine
CID 87737293
N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 82672398
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
N-[(3,5-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60788789
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
N',N'-dimethyl-N-[(5-methylfuran-3-yl)methyl]propane-1,3-diamine
CID 114820562
N',N'-dimethyl-N-[(2-methylquinolin-6-yl)methyl]propane-1,3-diamine
CID 105378209
N-[(3-chloro-5-fluorophenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 114452806
N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]ethanamine
CID 115503166

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine (CID 87973113) is N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine is Cc1c(F)cc(-c2ccc(CNCCCN(C)C)cc2)c(F)c1F.
What is the InChIKey of N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine?
The InChIKey is RDXLLQGJLXWZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2/c1-13-17(20)11-16(19(22)18(13)21)15-7-5-14(6-8-15)12-23-9-4-10-24(2)3/h5-8,11,23H,4,9-10,12H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine has a molecular weight of 336.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 87973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).