N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine

C14H23BrN2 — CID 62556809

IUPACN'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
SMILESCCCCNCCN(C)Cc1ccccc1Br
InChIInChI=1S/C14H23BrN2/c1-3-4-9-16-10-11-17(2)12-13-7-5-6-8-14(13)15/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyUPOJUGXPASKYNV-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.27
Rot. Bonds8

About N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine

N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine (PubChem CID 62556809) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
PubChem CID62556809
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
SMILESCCCCNCCN(C)Cc1ccccc1Br
InChIInChI=1S/C14H23BrN2/c1-3-4-9-16-10-11-17(2)12-13-7-5-6-8-14(13)15/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeyUPOJUGXPASKYNV-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
CID 62558202
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-methylpropyl)propane-1,3-diamine
CID 62436074
N'-[(2-bromophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 61420148
N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62557850
2-N-[(2-bromophenyl)methyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
CID 63503088
N'-[2-(2-bromophenyl)ethyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115206136
N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
N'-[(2-bromophenyl)methyl]-N'-methylhexane-1,6-diamine
CID 61420007
N'-[(2-bromophenyl)methyl]-N-cyclopropyl-N'-methylbutane-1,4-diamine
CID 62437312
5-[(2-bromophenyl)methyl-methylamino]pentan-2-one
CID 62035947
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 107951092

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine (CID 62556809) is N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine is CCCCNCCN(C)Cc1ccccc1Br.
What is the InChIKey of N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine?
The InChIKey is UPOJUGXPASKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-3-4-9-16-10-11-17(2)12-13-7-5-6-8-14(13)15/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine?
N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62556809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).