N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine

C16H20BrNO — CID 107577096

IUPACN-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
SMILESCc1cc(-c2ccc(CNC(C)C)o2)cc(C)c1Br
InChIInChI=1S/C16H20BrNO/c1-10(2)18-9-14-5-6-15(19-14)13-7-11(3)16(17)12(4)8-13/h5-8,10,18H,9H2,1-4H3
InChIKeyYKRXWTCHKCMXQV-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.82
Rot. Bonds4

About N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine

N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine (PubChem CID 107577096) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
PubChem CID107577096
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
SMILESCc1cc(-c2ccc(CNC(C)C)o2)cc(C)c1Br
InChIInChI=1S/C16H20BrNO/c1-10(2)18-9-14-5-6-15(19-14)13-7-11(3)16(17)12(4)8-13/h5-8,10,18H,9H2,1-4H3
InChIKeyYKRXWTCHKCMXQV-UHFFFAOYSA-N
XLogP4.82
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-(4-methoxy-3-methylphenyl)furan-2-yl]methyl]propan-2-amine
CID 106888703
N-[[5-(4-bromo-3-fluorophenyl)furan-2-yl]methyl]propan-2-amine
CID 65435627
N-[[5-(4-bromo-3-methoxyphenyl)furan-2-yl]methyl]propan-2-amine
CID 107622707
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]butan-2-amine;hydrochloride
CID 17056319
1-[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]-N-ethylethanamine
CID 107577088
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-2-methylpropan-1-amine
CID 17056318
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
CID 106889009
N-[[5-[4-(2-methylpropyl)phenyl]furan-2-yl]methyl]propan-2-amine
CID 106888608
N-[(5-quinoxalin-6-ylfuran-2-yl)methyl]propan-2-amine
CID 60961490
1-[4-[5-[(propan-2-ylamino)methyl]furan-2-yl]phenyl]ethanol;hydrochloride
CID 17156433
N-[(5-pyridin-3-ylfuran-2-yl)methyl]propan-2-amine
CID 103625236
N-[[5-(7-methyl-1-benzofuran-2-yl)furan-2-yl]methyl]propan-2-amine
CID 106888159

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine (CID 107577096) is N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine is Cc1cc(-c2ccc(CNC(C)C)o2)cc(C)c1Br.
What is the InChIKey of N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine?
The InChIKey is YKRXWTCHKCMXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-10(2)18-9-14-5-6-15(19-14)13-7-11(3)16(17)12(4)8-13/h5-8,10,18H,9H2,1-4H3.
What are the key properties of N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine?
N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine has a molecular weight of 322.25 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 107577096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).