N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine

C13H21BrN2 — CID 115202154

IUPACN'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCCc1cccc(Br)c1
InChIInChI=1S/C13H21BrN2/c1-15-8-2-3-9-16-10-7-12-5-4-6-13(14)11-12/h4-6,11,15-16H,2-3,7-10H2,1H3
InChIKeyFJWOGRGOBKLNTC-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.58
Rot. Bonds8

About N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine

N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine (PubChem CID 115202154) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
PubChem CID115202154
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC NameN'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCCc1cccc(Br)c1
InChIInChI=1S/C13H21BrN2/c1-15-8-2-3-9-16-10-7-12-5-4-6-13(14)11-12/h4-6,11,15-16H,2-3,7-10H2,1H3
InChIKeyFJWOGRGOBKLNTC-UHFFFAOYSA-N
XLogP2.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202153
N-(bromomethyl)-2-(3-bromophenyl)ethanamine
CID 115262293
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115203423
6-(3-bromophenyl)-4-[2-(3-bromophenyl)ethyl]-N-hexylhexan-1-amine
CID 54029025
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
CID 115220088

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine (CID 115202154) is N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine is CNCCCCNCCc1cccc(Br)c1.
What is the InChIKey of N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine?
The InChIKey is FJWOGRGOBKLNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-15-8-2-3-9-16-10-7-12-5-4-6-13(14)11-12/h4-6,11,15-16H,2-3,7-10H2,1H3.
What are the key properties of N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine?
N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine has a molecular weight of 285.23 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115202154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).