1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine

C16H18BrFN2 — CID 115378231

IUPAC1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(NCc2cc(F)cc(Br)c2)cc1N(C)C
InChIInChI=1S/C16H18BrFN2/c1-11-4-5-15(9-16(11)20(2)3)19-10-12-6-13(17)8-14(18)7-12/h4-9,19H,10H2,1-3H3
InChIKeyJSGKHENZFOXVJW-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.57
Rot. Bonds4

About 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine

1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine (PubChem CID 115378231) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
PubChem CID115378231
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
SMILESCc1ccc(NCc2cc(F)cc(Br)c2)cc1N(C)C
InChIInChI=1S/C16H18BrFN2/c1-11-4-5-15(9-16(11)20(2)3)19-10-12-6-13(17)8-14(18)7-12/h4-9,19H,10H2,1-3H3
InChIKeyJSGKHENZFOXVJW-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(3,5-dichlorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376970
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
1-N-[(2,4-difluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376832
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
CID 79710238
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
N-[(3-bromo-5-fluorophenyl)methyl]-2-methylaniline
CID 79710755
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79710387
1-N-[(1-ethylpyrrol-3-yl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376667
3-N,3-N,4-trimethyl-1-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
CID 115377275
3-N,3-N,4-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,3-diamine
CID 115376609

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine (CID 115378231) is 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine is Cc1ccc(NCc2cc(F)cc(Br)c2)cc1N(C)C.
What is the InChIKey of 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
The InChIKey is JSGKHENZFOXVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-11-4-5-15(9-16(11)20(2)3)19-10-12-6-13(17)8-14(18)7-12/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine?
1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine has a molecular weight of 337.24 g/mol, XLogP of 4.57, 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-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine is sourced from PubChem (CID 115378231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).