2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline

C15H16BrFN2 — CID 63331058

IUPAC2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
SMILESCN(Cc1ccccc1Br)Cc1c(N)cccc1F
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-5-2-3-6-13(11)16)10-12-14(17)7-4-8-15(12)18/h2-8H,9-10,18H2,1H3
InChIKeyPYTCFGDLBXXYAM-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.80
Rot. Bonds4

About 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline

2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline (PubChem CID 63331058) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
PubChem CID63331058
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline
SMILESCN(Cc1ccccc1Br)Cc1c(N)cccc1F
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-5-2-3-6-13(11)16)10-12-14(17)7-4-8-15(12)18/h2-8H,9-10,18H2,1H3
InChIKeyPYTCFGDLBXXYAM-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 63747627
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3-fluoroaniline
CID 171706536
2-[(2-bromophenyl)sulfanylmethyl]-3-fluoroaniline
CID 55201347
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62980354
N-[(2-bromophenyl)methyl]-1-(2-chlorophenyl)-N-methylmethanamine
CID 60646435
3-[[(2-bromophenyl)methyl-methylamino]methyl]pentan-3-ol
CID 113353894
3-bromo-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526581
2-N-[(2-bromophenyl)methyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 113333707
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
N-[(2-aminophenyl)methyl]-2-bromo-6-fluoro-N-methylbenzamide
CID 114558373
1-(4-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylmethanamine
CID 60646410

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
The IUPAC name of 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline (CID 63331058) is 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline.
What is the SMILES notation for 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
The canonical SMILES for 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline is CN(Cc1ccccc1Br)Cc1c(N)cccc1F.
What is the InChIKey of 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
The InChIKey is PYTCFGDLBXXYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-19(9-11-5-2-3-6-13(11)16)10-12-14(17)7-4-8-15(12)18/h2-8H,9-10,18H2,1H3.
What are the key properties of 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline?
2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline has a molecular weight of 323.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluoroaniline is sourced from PubChem (CID 63331058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).