N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine

C15H17Br2NO — CID 43624854

IUPACN-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2c(Br)cc(C)cc2Br)o1
InChIInChI=1S/C15H17Br2NO/c1-3-6-18-9-11-4-5-14(19-11)15-12(16)7-10(2)8-13(15)17/h4-5,7-8,18H,3,6,9H2,1-2H3
InChIKeyBCHUMSVGDATTFO-UHFFFAOYSA-N
MW387.12 g/mol
LogP5.28
Rot. Bonds5

About N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine

N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 43624854) has the molecular formula C15H17Br2NO and a molecular weight of 387.12 g/mol. Its IUPAC name is N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID43624854
Molecular FormulaC15H17Br2NO
Molecular Weight387.12 g/mol
Exact Mass384.97
IUPAC NameN-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2c(Br)cc(C)cc2Br)o1
InChIInChI=1S/C15H17Br2NO/c1-3-6-18-9-11-4-5-14(19-11)15-12(16)7-10(2)8-13(15)17/h4-5,7-8,18H,3,6,9H2,1-2H3
InChIKeyBCHUMSVGDATTFO-UHFFFAOYSA-N
XLogP5.28
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.12
LogP ≤ 55.28
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

N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804
N-[[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 107593421
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
1-[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]-N-ethylpropan-2-amine
CID 63399061
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]methyl]propan-1-amine
CID 64855525
N-[[5-(2,6-difluoro-4-methoxyphenyl)furan-2-yl]methyl]propan-1-amine
CID 106888520
N-[(5-phenylfuran-2-yl)methyl]propan-1-amine
CID 4725254
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106889016
N-[[5-(3-bromo-4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 82864929
N-[[5-(3,4,5-trifluorophenyl)furan-2-yl]methyl]propan-1-amine
CID 55119419
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine (CID 43624854) is N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2c(Br)cc(C)cc2Br)o1.
What is the InChIKey of N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is BCHUMSVGDATTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO/c1-3-6-18-9-11-4-5-14(19-11)15-12(16)7-10(2)8-13(15)17/h4-5,7-8,18H,3,6,9H2,1-2H3.
What are the key properties of N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine?
N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 387.12 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,6-dibromo-4-methylphenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 43624854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).