N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine

C16H21BrN2O — CID 17056478

IUPACN'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C16H21BrN2O/c1-12-10-13(17)4-6-15(12)16-7-5-14(20-16)11-19-9-3-8-18-2/h4-7,10,18-19H,3,8-9,11H2,1-2H3
InChIKeyRQKYHEOYQHVFKT-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.72
Rot. Bonds7

About N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine

N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 17056478) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
PubChem CID17056478
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C16H21BrN2O/c1-12-10-13(17)4-6-15(12)16-7-5-14(20-16)11-19-9-3-8-18-2/h4-7,10,18-19H,3,8-9,11H2,1-2H3
InChIKeyRQKYHEOYQHVFKT-UHFFFAOYSA-N
XLogP3.72
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-2-methoxyethanamine
CID 17056480
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6471769
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056498
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17056161
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]hexan-1-amine;hydrochloride
CID 17213045
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056191
N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
CID 4724375
1-(1,3-benzodioxol-5-yl)-N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]methanamine
CID 17056439
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447
2-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17056402
N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209187
N',N'-dibutyl-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]propane-1,3-diamine
CID 17214901

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine (CID 17056478) is N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1ccc(-c2ccc(Br)cc2C)o1.
What is the InChIKey of N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is RQKYHEOYQHVFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12-10-13(17)4-6-15(12)16-7-5-14(20-16)11-19-9-3-8-18-2/h4-7,10,18-19H,3,8-9,11H2,1-2H3.
What are the key properties of N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 337.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 17056478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).