N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine

C14H23BrN2 — CID 115202149

IUPACN'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCCc1cc(Br)ccc1C
InChIInChI=1S/C14H23BrN2/c1-12-5-6-14(15)11-13(12)7-10-17-9-4-3-8-16-2/h5-6,11,16-17H,3-4,7-10H2,1-2H3
InChIKeyDRTYJRYMQRWYOI-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.89
Rot. Bonds8

About N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine

N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine (PubChem CID 115202149) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
PubChem CID115202149
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCCc1cc(Br)ccc1C
InChIInChI=1S/C14H23BrN2/c1-12-5-6-14(15)11-13(12)7-10-17-9-4-3-8-16-2/h5-6,11,16-17H,3-4,7-10H2,1-2H3
InChIKeyDRTYJRYMQRWYOI-UHFFFAOYSA-N
XLogP2.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.89
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-methyl-N'-[2-(2-methylphenyl)ethyl]butane-1,4-diamine
CID 115202150
methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
CID 115233497
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202154
N'-[(2,5-dibromophenyl)methyl]-N-methylpropane-1,3-diamine
CID 114369384
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198789
3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
CID 115122353
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
CID 115121662
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylethane-1,2-diamine
CID 115195966
N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine (CID 115202149) is N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine is CNCCCCNCCc1cc(Br)ccc1C.
What is the InChIKey of N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine?
The InChIKey is DRTYJRYMQRWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-12-5-6-14(15)11-13(12)7-10-17-9-4-3-8-16-2/h5-6,11,16-17H,3-4,7-10H2,1-2H3.
What are the key properties of N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine?
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine has a molecular weight of 299.26 g/mol, XLogP of 2.89, 8 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]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115202149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).