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

C14H14BrFN2O — CID 115127077

IUPAC1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
SMILESCOc1ccc(CNc2cccc(F)c2N)cc1Br
InChIInChI=1S/C14H14BrFN2O/c1-19-13-6-5-9(7-10(13)15)8-18-12-4-2-3-11(16)14(12)17/h2-7,18H,8,17H2,1H3
InChIKeyLEZWICYLWDLUKP-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.79
Rot. Bonds4

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

1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine (PubChem CID 115127077) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
PubChem CID115127077
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine
SMILESCOc1ccc(CNc2cccc(F)c2N)cc1Br
InChIInChI=1S/C14H14BrFN2O/c1-19-13-6-5-9(7-10(13)15)8-18-12-4-2-3-11(16)14(12)17/h2-7,18H,8,17H2,1H3
InChIKeyLEZWICYLWDLUKP-UHFFFAOYSA-N
XLogP3.79
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2,6-difluoroaniline
CID 43229828
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoroaniline
CID 107598423
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 54911085
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
2-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126339
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115125046
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
CID 43229966
N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 43792047

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine (CID 115127077) is 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine is COc1ccc(CNc2cccc(F)c2N)cc1Br.
What is the InChIKey of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine?
The InChIKey is LEZWICYLWDLUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-19-13-6-5-9(7-10(13)15)8-18-12-4-2-3-11(16)14(12)17/h2-7,18H,8,17H2,1H3.
What are the key properties of 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine?
1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine has a molecular weight of 325.18 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromo-4-methoxyphenyl)methyl]-3-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115127077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).