3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline

C17H20BrFN2 — CID 43459778

IUPAC3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)Cc1ccc(Br)cc1F
InChIInChI=1S/C17H20BrFN2/c1-2-8-21(11-13-4-3-5-16(20)9-13)12-14-6-7-15(18)10-17(14)19/h3-7,9-10H,2,8,11-12,20H2,1H3
InChIKeyAEFYECXTJKPNRN-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.58
Rot. Bonds6

About 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline

3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline (PubChem CID 43459778) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
PubChem CID43459778
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
SMILESCCCN(Cc1cccc(N)c1)Cc1ccc(Br)cc1F
InChIInChI=1S/C17H20BrFN2/c1-2-8-21(11-13-4-3-5-16(20)9-13)12-14-6-7-15(18)10-17(14)19/h3-7,9-10H,2,8,11-12,20H2,1H3
InChIKeyAEFYECXTJKPNRN-UHFFFAOYSA-N
XLogP4.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.58
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-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758
3-[[(2,4-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 62196361
4-[[(3-bromophenyl)methyl-propylamino]methyl]aniline
CID 43459560
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
4-[[benzyl(propyl)amino]methyl]-3-bromoaniline
CID 60792626
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
CID 55003142
3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 115776980
3-[[2-methylpentyl(propyl)amino]methyl]aniline
CID 62265016

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline?
The IUPAC name of 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline (CID 43459778) is 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline.
What is the SMILES notation for 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline?
The canonical SMILES for 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline is CCCN(Cc1cccc(N)c1)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline?
The InChIKey is AEFYECXTJKPNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-2-8-21(11-13-4-3-5-16(20)9-13)12-14-6-7-15(18)10-17(14)19/h3-7,9-10H,2,8,11-12,20H2,1H3.
What are the key properties of 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline?
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline has a molecular weight of 351.26 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline is sourced from PubChem (CID 43459778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).