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

C17H25BrCl2N2O — CID 17056331

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCc1cc(-c2ccc(CNCCCN(C)C)o2)ccc1Br.Cl.Cl
InChIInChI=1S/C17H23BrN2O.2ClH/c1-13-11-14(5-7-16(13)18)17-8-6-15(21-17)12-19-9-4-10-20(2)3;;/h5-8,11,19H,4,9-10,12H2,1-3H3;2*1H
InChIKeyNJJFHZFVVVLVGT-UHFFFAOYSA-N
MW424.21 g/mol
LogP4.90
Rot. Bonds7

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

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17056331) has the molecular formula C17H25BrCl2N2O and a molecular weight of 424.21 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
PubChem CID17056331
Molecular FormulaC17H25BrCl2N2O
Molecular Weight424.21 g/mol
Exact Mass422.05
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
SMILESCc1cc(-c2ccc(CNCCCN(C)C)o2)ccc1Br.Cl.Cl
InChIInChI=1S/C17H23BrN2O.2ClH/c1-13-11-14(5-7-16(13)18)17-8-6-15(21-17)12-19-9-4-10-20(2)3;;/h5-8,11,19H,4,9-10,12H2,1-3H3;2*1H
InChIKeyNJJFHZFVVVLVGT-UHFFFAOYSA-N
XLogP4.90
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.21
LogP ≤ 54.90
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

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17331982
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207474
(1R)-1-[4-[5-[[3-(dimethylamino)propylamino]methyl]furan-2-yl]phenyl]ethanol
CID 8639245
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17056384
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17056385
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
CID 17056319
N',N'-dimethyl-N-[(5-phenylfuran-2-yl)methyl]ethane-1,2-diamine;hydrochloride
CID 171700325
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17056325
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine
CID 17057869
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724521

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 17056331) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is Cc1cc(-c2ccc(CNCCCN(C)C)o2)ccc1Br.Cl.Cl.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is NJJFHZFVVVLVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O.2ClH/c1-13-11-14(5-7-16(13)18)17-8-6-15(21-17)12-19-9-4-10-20(2)3;;/h5-8,11,19H,4,9-10,12H2,1-3H3;2*1H.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 424.21 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17056331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).