N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine

C14H23BrN2 — CID 113405445

IUPACN-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCc1ccc(CNCCNCC(C)C)cc1Br
InChIInChI=1S/C14H23BrN2/c1-11(2)9-16-6-7-17-10-13-5-4-12(3)14(15)8-13/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyFSXOAYYMKXTSJY-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.09
Rot. Bonds7

About N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine

N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 113405445) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID113405445
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCc1ccc(CNCCNCC(C)C)cc1Br
InChIInChI=1S/C14H23BrN2/c1-11(2)9-16-6-7-17-10-13-5-4-12(3)14(15)8-13/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyFSXOAYYMKXTSJY-UHFFFAOYSA-N
XLogP3.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.09
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-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
5-[(3-bromo-4-methylphenyl)methylamino]-2-methylpentan-1-ol
CID 113344574
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-5-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113460567
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499
N-[(2-bromo-5-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405437
N-[(3-bromo-4-methylphenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 105401420
N-[(3-bromo-4-methylphenyl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 115876137
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115875937
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine (CID 113405445) is N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is Cc1ccc(CNCCNCC(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is FSXOAYYMKXTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-11(2)9-16-6-7-17-10-13-5-4-12(3)14(15)8-13/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine?
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 299.26 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 113405445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).