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

C16H18BrFN2 — CID 43459143

IUPAC3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1cccc(N)c1)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN2/c1-2-20(10-12-4-3-5-15(19)8-12)11-13-6-7-14(17)9-16(13)18/h3-9H,2,10-11,19H2,1H3
InChIKeyPOOYHGRLSDRVJP-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.19
Rot. Bonds5

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

3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline (PubChem CID 43459143) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
PubChem CID43459143
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
SMILESCCN(Cc1cccc(N)c1)Cc1ccc(Br)cc1F
InChIInChI=1S/C16H18BrFN2/c1-2-20(10-12-4-3-5-15(19)8-12)11-13-6-7-14(17)9-16(13)18/h3-9H,2,10-11,19H2,1H3
InChIKeyPOOYHGRLSDRVJP-UHFFFAOYSA-N
XLogP4.19
TPSA29.26 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 ≤ 54.19
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-propylamino]methyl]aniline
CID 43459778
3-[[(2,4-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 62196361
3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 115776980
3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660769
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459084
3-[[ethyl-[(3-methoxyphenyl)methyl]amino]methyl]aniline
CID 43459109
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine
CID 114263743

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
The IUPAC name of 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline (CID 43459143) is 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline.
What is the SMILES notation for 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
The canonical SMILES for 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline is CCN(Cc1cccc(N)c1)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
The InChIKey is POOYHGRLSDRVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-2-20(10-12-4-3-5-15(19)8-12)11-13-6-7-14(17)9-16(13)18/h3-9H,2,10-11,19H2,1H3.
What are the key properties of 3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline?
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline has a molecular weight of 337.24 g/mol, XLogP of 4.19, 5 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-ethylamino]methyl]aniline is sourced from PubChem (CID 43459143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).