5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline

C16H18BrClN2 — CID 79712993

IUPAC5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(Br)cc1N
InChIInChI=1S/C16H18BrClN2/c1-11(12-4-3-5-15(18)8-12)20(2)10-13-6-7-14(17)9-16(13)19/h3-9,11H,10,19H2,1-2H3
InChIKeyKVYOADDLZJHNOL-UHFFFAOYSA-N
MW353.69 g/mol
LogP4.88
Rot. Bonds4

About 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline

5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline (PubChem CID 79712993) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline
PubChem CID79712993
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC Name5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline
SMILESCC(c1cccc(Cl)c1)N(C)Cc1ccc(Br)cc1N
InChIInChI=1S/C16H18BrClN2/c1-11(12-4-3-5-15(18)8-12)20(2)10-13-6-7-14(17)9-16(13)19/h3-9,11H,10,19H2,1-2H3
InChIKeyKVYOADDLZJHNOL-UHFFFAOYSA-N
XLogP4.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 54.88
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

4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115
1-(3-chlorophenyl)-N-[(4,6-dichloro-3-pyridinyl)methyl]-N-methylethanamine
CID 116518968
N-[2-(4-bromophenoxy)ethyl]-1-(3-chlorophenyl)-N-methylethanamine
CID 63456679
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103070459
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
5-bromo-2-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 79712299
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
4-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethyl]aniline
CID 62979290
2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]-3,5-dimethylpyridin-4-amine
CID 103182335
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
CID 62980580
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline (CID 79712993) is 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline is CC(c1cccc(Cl)c1)N(C)Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline?
The InChIKey is KVYOADDLZJHNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-11(12-4-3-5-15(18)8-12)20(2)10-13-6-7-14(17)9-16(13)19/h3-9,11H,10,19H2,1-2H3.
What are the key properties of 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline?
5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline has a molecular weight of 353.69 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]aniline is sourced from PubChem (CID 79712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).