N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline

C16H18BrFN2 — CID 81437225

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cccc(NCc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C16H18BrFN2/c1-20(2)11-13-4-3-5-14(8-13)19-10-12-6-7-15(17)16(18)9-12/h3-9,19H,10-11H2,1-2H3
InChIKeyICCJPEDTPRFSCB-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.26
Rot. Bonds5

About N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline

N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline (PubChem CID 81437225) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
PubChem CID81437225
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cccc(NCc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C16H18BrFN2/c1-20(2)11-13-4-3-5-14(8-13)19-10-12-6-7-15(17)16(18)9-12/h3-9,19H,10-11H2,1-2H3
InChIKeyICCJPEDTPRFSCB-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 83962509
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[(3-chloro-4-methylphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 106816343
3-[(dimethylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 43435749
N-[(2-bromo-5-methoxyphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 103827945
N-[(4-bromo-3-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 81436065
4-bromo-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 65436509
N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 112581995
1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376523
3-(diethylaminomethyl)-N-[(3-fluorophenyl)methyl]aniline
CID 43727006
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline (CID 81437225) is N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline is CN(C)Cc1cccc(NCc2ccc(Br)c(F)c2)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
The InChIKey is ICCJPEDTPRFSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-20(2)11-13-4-3-5-14(8-13)19-10-12-6-7-15(17)16(18)9-12/h3-9,19H,10-11H2,1-2H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline has a molecular weight of 337.24 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 81437225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).