N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride

C16H21BrClNO — CID 17056319

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1ccc(-c2ccc(Br)c(C)c2)o1.Cl
InChIInChI=1S/C16H20BrNO.ClH/c1-4-12(3)18-10-14-6-8-16(19-14)13-5-7-15(17)11(2)9-13;/h5-9,12,18H,4,10H2,1-3H3;1H
InChIKeyHHFICERWVXMCNZ-UHFFFAOYSA-N
MW358.71 g/mol
LogP5.33
Rot. Bonds5

About N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride (PubChem CID 17056319) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
PubChem CID17056319
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1ccc(-c2ccc(Br)c(C)c2)o1.Cl
InChIInChI=1S/C16H20BrNO.ClH/c1-4-12(3)18-10-14-6-8-16(19-14)13-5-7-15(17)11(2)9-13;/h5-9,12,18H,4,10H2,1-3H3;1H
InChIKeyHHFICERWVXMCNZ-UHFFFAOYSA-N
XLogP5.33
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.71
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-2-amine
CID 4723768
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
(1R)-1-[4-[5-[[[(2R)-butan-2-yl]amino]methyl]furan-2-yl]phenyl]ethanol
CID 8639149
(2R)-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]butan-2-amine
CID 8637675
N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
CID 107577096
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056314
N-[[5-(4-bromo-3-fluorophenyl)furan-2-yl]methyl]propan-2-amine
CID 65435627
1-[5-(4-bromo-3-methylphenyl)furan-2-yl]-N-ethylpropan-1-amine
CID 63398685
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056331
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine
CID 17057869
N-[[5-(4-bromo-3-methoxyphenyl)furan-2-yl]methyl]propan-2-amine
CID 107622707
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211431

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride (CID 17056319) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride is CCC(C)NCc1ccc(-c2ccc(Br)c(C)c2)o1.Cl.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride?
The InChIKey is HHFICERWVXMCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO.ClH/c1-4-12(3)18-10-14-6-8-16(19-14)13-5-7-15(17)11(2)9-13;/h5-9,12,18H,4,10H2,1-3H3;1H.
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride has a molecular weight of 358.71 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17056319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).