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

C13H21BrN2 — CID 115203423

IUPACN'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCCc1cccc(Br)c1
InChIInChI=1S/C13H21BrN2/c1-11(10-15)5-7-16-8-6-12-3-2-4-13(14)9-12/h2-4,9,11,16H,5-8,10,15H2,1H3
InChIKeyQXOBONBFBQUWOY-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.57
Rot. Bonds7

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

N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine (PubChem CID 115203423) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine
PubChem CID115203423
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC NameN'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCCc1cccc(Br)c1
InChIInChI=1S/C13H21BrN2/c1-11(10-15)5-7-16-8-6-12-3-2-4-13(14)9-12/h2-4,9,11,16H,5-8,10,15H2,1H3
InChIKeyQXOBONBFBQUWOY-UHFFFAOYSA-N
XLogP2.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.57
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-(bromomethyl)-2-(3-bromophenyl)ethanamine
CID 115262293
N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202154
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
4-[2-(3-bromophenyl)ethylamino]-3-methylbutanoic acid
CID 115220088
2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 115198795
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxypropanamide
CID 115180792
N-[2-(3-bromophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202853
2-methyl-N'-[2-(2-methylphenyl)ethyl]butane-1,4-diamine
CID 115203419
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
4-(3-bromophenyl)-2-(difluoromethyl)butan-1-amine
CID 84730321
N'-[(3-bromophenyl)methyl]-3-ethylpentane-1,5-diamine
CID 144675308

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine (CID 115203423) is N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine is CC(CN)CCNCCc1cccc(Br)c1.
What is the InChIKey of N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine?
The InChIKey is QXOBONBFBQUWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-11(10-15)5-7-16-8-6-12-3-2-4-13(14)9-12/h2-4,9,11,16H,5-8,10,15H2,1H3.
What are the key properties of N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine?
N'-[2-(3-bromophenyl)ethyl]-2-methylbutane-1,4-diamine has a molecular weight of 285.23 g/mol, XLogP of 2.57, 7 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]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).