2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine

C15H17FN2 — CID 115125736

IUPAC2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine
SMILESCc1ccc(CNc2c(N)cccc2F)c(C)c1
InChIInChI=1S/C15H17FN2/c1-10-6-7-12(11(2)8-10)9-18-15-13(16)4-3-5-14(15)17/h3-8,18H,9,17H2,1-2H3
InChIKeyBHJJWJXXIQSSTM-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.64
Rot. Bonds3

About 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine

2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine (PubChem CID 115125736) has the molecular formula C15H17FN2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine
PubChem CID115125736
Molecular FormulaC15H17FN2
Molecular Weight244.31 g/mol
Exact Mass244.14
IUPAC Name2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine
SMILESCc1ccc(CNc2c(N)cccc2F)c(C)c1
InChIInChI=1S/C15H17FN2/c1-10-6-7-12(11(2)8-10)9-18-15-13(16)4-3-5-14(15)17/h3-8,18H,9,17H2,1-2H3
InChIKeyBHJJWJXXIQSSTM-UHFFFAOYSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.64
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

1-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127074
3-fluoro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 115125763
N-[(2,5-dimethylphenyl)methyl]-2,6-difluoroaniline
CID 60687426
2-N-[(2,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115124442
4-N-[(2,4-dimethylphenyl)methyl]-2-fluorobenzene-1,4-diamine
CID 115123857
2-N-[(2,5-difluorophenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 112740496
N-[(4-chloro-2-methylphenyl)methyl]-2-fluoro-6-methylaniline
CID 114075525
2,6-difluoro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43773134
N-[(2-aminophenyl)methyl]-2,6-difluoroaniline
CID 66385039
2-chloro-N-[(2,4-dimethylphenyl)methyl]-4,6-difluoroaniline
CID 83081787
3-fluoro-2-N-[2-(3-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125852
3-fluoro-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125830

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine (CID 115125736) is 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine is Cc1ccc(CNc2c(N)cccc2F)c(C)c1.
What is the InChIKey of 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine?
The InChIKey is BHJJWJXXIQSSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2/c1-10-6-7-12(11(2)8-10)9-18-15-13(16)4-3-5-14(15)17/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine?
2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine has a molecular weight of 244.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).