1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine

C15H25BrN2 — CID 105404728

IUPAC1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H25BrN2/c1-4-5-6-9-18(3)15(11-17)13-8-7-12(2)14(16)10-13/h7-8,10,15H,4-6,9,11,17H2,1-3H3
InChIKeyKXUIFFXXZWGSIP-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.88
Rot. Bonds7

About 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine

1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine (PubChem CID 105404728) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
PubChem CID105404728
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H25BrN2/c1-4-5-6-9-18(3)15(11-17)13-8-7-12(2)14(16)10-13/h7-8,10,15H,4-6,9,11,17H2,1-3H3
InChIKeyKXUIFFXXZWGSIP-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
N-methyl-N-pentyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 43294635
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 105404697
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 60869742
N-methyl-N-pentyl-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 43294622
1-(3,5-dichlorophenyl)-N-methyl-N-pentylethane-1,2-diamine
CID 54919770
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-(furan-3-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 63208199
1-(3-bromo-4-methylphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 105404837
1-(3-bromo-4-methylphenyl)octan-1-ol
CID 115783206

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine (CID 105404728) is 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine is CCCCCN(C)C(CN)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine?
The InChIKey is KXUIFFXXZWGSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-4-5-6-9-18(3)15(11-17)13-8-7-12(2)14(16)10-13/h7-8,10,15H,4-6,9,11,17H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine?
1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine has a molecular weight of 313.28 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methyl-N-pentylethane-1,2-diamine is sourced from PubChem (CID 105404728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).