1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine

C14H23BrN2O — CID 105404971

IUPAC1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
SMILESCOCCCN(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-11-5-6-12(9-13(11)15)14(10-16)17(2)7-4-8-18-3/h5-6,9,14H,4,7-8,10,16H2,1-3H3
InChIKeyAGLRQENIUWGCSR-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.73
Rot. Bonds7

About 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine (PubChem CID 105404971) has the molecular formula C14H23BrN2O and a molecular weight of 315.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
PubChem CID105404971
Molecular FormulaC14H23BrN2O
Molecular Weight315.26 g/mol
Exact Mass314.10
IUPAC Name1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
SMILESCOCCCN(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H23BrN2O/c1-11-5-6-12(9-13(11)15)14(10-16)17(2)7-4-8-18-3/h5-6,9,14H,4,7-8,10,16H2,1-3H3
InChIKeyAGLRQENIUWGCSR-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 105404728
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
1-(3,5-dimethylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 62984275
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
1-(3-methoxyphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 55141844
1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 66158220
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 105404697
1-[4-(difluoromethoxy)phenyl]-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 62983749
1-(3-bromo-4-methylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 105404647
1-(3-bromo-4-methylphenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 105404788
1-(3-bromo-4-methylphenyl)-N-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 105404907
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059413

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine (CID 105404971) is 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine is COCCCN(C)C(CN)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The InChIKey is AGLRQENIUWGCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-11-5-6-12(9-13(11)15)14(10-16)17(2)7-4-8-18-3/h5-6,9,14H,4,7-8,10,16H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine has a molecular weight of 315.26 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 105404971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).