5-[(2-bromophenyl)methyl-methylamino]pentyl acetate

C15H22BrNO2 — CID 118630602

IUPAC5-[(2-bromophenyl)methyl-methylamino]pentyl acetate
SMILESCC(=O)OCCCCCN(C)Cc1ccccc1Br
InChIInChI=1S/C15H22BrNO2/c1-13(18)19-11-7-3-6-10-17(2)12-14-8-4-5-9-15(14)16/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyHDDJKRAZIAYKTQ-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.61
Rot. Bonds8

About 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate

5-[(2-bromophenyl)methyl-methylamino]pentyl acetate (PubChem CID 118630602) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl-methylamino]pentyl acetate
PubChem CID118630602
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name5-[(2-bromophenyl)methyl-methylamino]pentyl acetate
SMILESCC(=O)OCCCCCN(C)Cc1ccccc1Br
InChIInChI=1S/C15H22BrNO2/c1-13(18)19-11-7-3-6-10-17(2)12-14-8-4-5-9-15(14)16/h4-5,8-9H,3,6-7,10-12H2,1-2H3
InChIKeyHDDJKRAZIAYKTQ-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-bromophenyl)methyl]-N'-methylhexane-1,6-diamine
CID 61420007
5-[(2-bromophenyl)methyl-methylamino]pentan-2-one
CID 62035947
5-[[1-[(2-bromophenyl)methoxy]-3-phenylpropan-2-yl]-[(2-bromophenyl)methyl]amino]pentyl acetate
CID 6613027
5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
CID 141201969
N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
N'-[(2-bromophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 61420148
4-(N-phenylanilino)butyl acetate
CID 2782353
4-(2-methylphenyl)butyl acetate
CID 145430143
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
2-[2-(aminomethyl)phenoxy]-N-[(2-bromophenyl)methyl]-N-methylethanamine
CID 61416325
N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
CID 62558202

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate?
The IUPAC name of 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate (CID 118630602) is 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate.
What is the SMILES notation for 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate?
The canonical SMILES for 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate is CC(=O)OCCCCCN(C)Cc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate?
The InChIKey is HDDJKRAZIAYKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-13(18)19-11-7-3-6-10-17(2)12-14-8-4-5-9-15(14)16/h4-5,8-9H,3,6-7,10-12H2,1-2H3.
What are the key properties of 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate?
5-[(2-bromophenyl)methyl-methylamino]pentyl acetate has a molecular weight of 328.25 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl-methylamino]pentyl acetate is sourced from PubChem (CID 118630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).