N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine

C13H21BrN2 — CID 115198789

IUPACN'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
SMILESCc1ccc(Br)cc1CCNCC(C)CN
InChIInChI=1S/C13H21BrN2/c1-10(8-15)9-16-6-5-12-7-13(14)4-3-11(12)2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyJUEKLRUHNIJLPX-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.48
Rot. Bonds6

About N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine

N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine (PubChem CID 115198789) has the molecular formula C13H21BrN2 and a molecular weight of 285.23 g/mol. Its IUPAC name is N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
PubChem CID115198789
Molecular FormulaC13H21BrN2
Molecular Weight285.23 g/mol
Exact Mass284.09
IUPAC NameN'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
SMILESCc1ccc(Br)cc1CCNCC(C)CN
InChIInChI=1S/C13H21BrN2/c1-10(8-15)9-16-6-5-12-7-13(14)4-3-11(12)2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3
InChIKeyJUEKLRUHNIJLPX-UHFFFAOYSA-N
XLogP2.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.48
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

1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
CID 115121662
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
CID 115122353
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
N-[2-(2,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202717
(2R)-4-(5-bromo-2-methylphenyl)butan-2-amine
CID 131320571
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
N'-[(2,5-dimethylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198457
2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 115198795
1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
CID 115121601
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine
CID 115249579
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine?
The IUPAC name of N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine (CID 115198789) is N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine is Cc1ccc(Br)cc1CCNCC(C)CN.
What is the InChIKey of N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine?
The InChIKey is JUEKLRUHNIJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2/c1-10(8-15)9-16-6-5-12-7-13(14)4-3-11(12)2/h3-4,7,10,16H,5-6,8-9,15H2,1-2H3.
What are the key properties of N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine?
N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine has a molecular weight of 285.23 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine is sourced from PubChem (CID 115198789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).