N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine

C16H27BrN2O — CID 62558202

IUPACN'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
SMILESCCOCCCCNCCN(C)Cc1ccccc1Br
InChIInChI=1S/C16H27BrN2O/c1-3-20-13-7-6-10-18-11-12-19(2)14-15-8-4-5-9-16(15)17/h4-5,8-9,18H,3,6-7,10-14H2,1-2H3
InChIKeyOIVCEZUZIIUBQI-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.29
Rot. Bonds11

About N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine

N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine (PubChem CID 62558202) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
PubChem CID62558202
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC NameN'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
SMILESCCOCCCCNCCN(C)Cc1ccccc1Br
InChIInChI=1S/C16H27BrN2O/c1-3-20-13-7-6-10-18-11-12-19(2)14-15-8-4-5-9-16(15)17/h4-5,8-9,18H,3,6-7,10-14H2,1-2H3
InChIKeyOIVCEZUZIIUBQI-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-butyl-N'-methylethane-1,2-diamine
CID 62556809
N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
N-(4-ethoxybutyl)-N'-methyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 62561727
2-N-[(2-bromophenyl)methyl]-1-N-(3-ethoxypropyl)-2-N-methylpropane-1,2-diamine
CID 62567995
N-(3-ethoxypropyl)-N'-methyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62560243
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
N-[(2-bromophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 112728025
N-(3-ethoxypropyl)-N'-methyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 62574333
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]-2-ethoxy-N-(2-ethoxyethyl)ethanamine
CID 82959881
N'-[(2-bromophenyl)methyl]-N-cyclopropyl-N'-methylbutane-1,4-diamine
CID 62437312

Frequently Asked Questions

What is the IUPAC name of N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine (CID 62558202) is N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine is CCOCCCCNCCN(C)Cc1ccccc1Br.
What is the InChIKey of N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine?
The InChIKey is OIVCEZUZIIUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-3-20-13-7-6-10-18-11-12-19(2)14-15-8-4-5-9-16(15)17/h4-5,8-9,18H,3,6-7,10-14H2,1-2H3.
What are the key properties of N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine?
N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine has a molecular weight of 343.31 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62558202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).