4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine

C16H19FN2 — CID 115124810

IUPAC4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cc(C)c(CNc2ccc(F)cc2N)cc1C
InChIInChI=1S/C16H19FN2/c1-10-6-12(3)13(7-11(10)2)9-19-16-5-4-14(17)8-15(16)18/h4-8,19H,9,18H2,1-3H3
InChIKeyNHPGOHIZJMJQKT-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.95
Rot. Bonds3

About 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine

4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine (PubChem CID 115124810) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine
PubChem CID115124810
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cc(C)c(CNc2ccc(F)cc2N)cc1C
InChIInChI=1S/C16H19FN2/c1-10-6-12(3)13(7-11(10)2)9-19-16-5-4-14(17)8-15(16)18/h4-8,19H,9,18H2,1-3H3
InChIKeyNHPGOHIZJMJQKT-UHFFFAOYSA-N
XLogP3.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43772308
2-fluoro-5-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43772787
4-bromo-N-[(5-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 105370653
4-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]-2-iodoaniline
CID 79768402
1-N-[(3,4-difluorophenyl)methyl]-4-fluorobenzene-1,2-diamine
CID 54965616
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
4-bromo-1-N-[(2,4-difluorophenyl)methyl]benzene-1,2-diamine
CID 62227743
4-chloro-2-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43766570
2-N-[(2-fluorophenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126755
N-[(4-fluoro-2-methylphenyl)methyl]-2-methylaniline
CID 62125415
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
4-fluoro-2-N-[(5-fluoro-2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115124144

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine (CID 115124810) is 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine is Cc1cc(C)c(CNc2ccc(F)cc2N)cc1C.
What is the InChIKey of 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is NHPGOHIZJMJQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-10-6-12(3)13(7-11(10)2)9-19-16-5-4-14(17)8-15(16)18/h4-8,19H,9,18H2,1-3H3.
What are the key properties of 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine?
4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 258.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115124810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).