1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

C15H16BrFN2 — CID 115376523

IUPAC1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H16BrFN2/c1-19(2)13-5-3-4-12(9-13)18-10-11-6-7-15(17)14(16)8-11/h3-9,18H,10H2,1-2H3
InChIKeySGGCIXYASSNQBH-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.27
Rot. Bonds4

About 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 115376523) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID115376523
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C15H16BrFN2/c1-19(2)13-5-3-4-12(9-13)18-10-11-6-7-15(17)14(16)8-11/h3-9,18H,10H2,1-2H3
InChIKeySGGCIXYASSNQBH-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376211
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
1-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913928
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
1-N-[(2-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913980
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 63449936
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113454201
N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 81437225
N-[(3-bromo-4-fluorophenyl)methyl]-3-imidazol-1-ylaniline
CID 43678377
3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (CID 115376523) is 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cccc(NCc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is SGGCIXYASSNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-19(2)13-5-3-4-12(9-13)18-10-11-6-7-15(17)14(16)8-11/h3-9,18H,10H2,1-2H3.
What are the key properties of 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 323.21 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 115376523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).