N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine

C16H20BrNO — CID 107577114

IUPACN-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-c2cc(C)cc(Br)c2)o1
InChIInChI=1S/C16H20BrNO/c1-4-7-18-12(3)15-5-6-16(19-15)13-8-11(2)9-14(17)10-13/h5-6,8-10,12,18H,4,7H2,1-3H3
InChIKeyAIOPWUFKTGUEHQ-UHFFFAOYSA-N
MW322.25 g/mol
LogP5.08
Rot. Bonds5

About N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine

N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine (PubChem CID 107577114) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine
PubChem CID107577114
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-c2cc(C)cc(Br)c2)o1
InChIInChI=1S/C16H20BrNO/c1-4-7-18-12(3)15-5-6-16(19-15)13-8-11(2)9-14(17)10-13/h5-6,8-10,12,18H,4,7H2,1-3H3
InChIKeyAIOPWUFKTGUEHQ-UHFFFAOYSA-N
XLogP5.08
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.25
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[5-(2-bromo-4-methylphenyl)furan-2-yl]ethyl]propan-1-amine
CID 63398637
1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethanol
CID 107577593
1-[5-[3-bromo-5-(trifluoromethyl)phenyl]furan-2-yl]-N-ethylethanamine
CID 65489059
N-[1-[5-(2-chloro-4-methylphenyl)furan-2-yl]ethyl]propan-1-amine
CID 63398504
N-[1-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]ethyl]propan-1-amine
CID 63398755
N-[1-[5-(2,4-dimethylphenyl)furan-2-yl]ethyl]propan-1-amine
CID 62499557
1-[5-(4-bromo-3,5-dimethylphenyl)furan-2-yl]-N-ethylethanamine
CID 107577088
N-[1-[5-(3-fluorophenyl)furan-2-yl]ethyl]propan-1-amine
CID 62498898
N-[1-[5-(3,5-dimethylphenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65181959
N-[1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethyl]propan-1-amine
CID 63398850
N-[1-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethyl]propan-1-amine
CID 62498590
N-[1-(7-bromo-5-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 65438613

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine (CID 107577114) is N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine is CCCNC(C)c1ccc(-c2cc(C)cc(Br)c2)o1.
What is the InChIKey of N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine?
The InChIKey is AIOPWUFKTGUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-4-7-18-12(3)15-5-6-16(19-15)13-8-11(2)9-14(17)10-13/h5-6,8-10,12,18H,4,7H2,1-3H3.
What are the key properties of N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine?
N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-bromo-5-methylphenyl)furan-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 107577114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).