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

C16H20BrNO — CID 107985335

IUPACN-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccco1)c1cccc(C)c1Br
InChIInChI=1S/C16H20BrNO/c1-3-9-18-15(11-13-7-5-10-19-13)14-8-4-6-12(2)16(14)17/h4-8,10,15,18H,3,9,11H2,1-2H3
InChIKeyPWLLJLMXYAHXDP-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.63
Rot. Bonds6

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

N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine (PubChem CID 107985335) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
PubChem CID107985335
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccco1)c1cccc(C)c1Br
InChIInChI=1S/C16H20BrNO/c1-3-9-18-15(11-13-7-5-10-19-13)14-8-4-6-12(2)16(14)17/h4-8,10,15,18H,3,9,11H2,1-2H3
InChIKeyPWLLJLMXYAHXDP-UHFFFAOYSA-N
XLogP4.63
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 105029326
N-[1-(3-chloro-2-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 107103017
N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 107984903
1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethanamine
CID 107985336
N-[2-(furan-2-yl)-1-(3-methyl-4-pyridinyl)ethyl]propan-1-amine
CID 83182976
1-(2-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195
N-[1-(4-bromophenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83176193
N-[1-(2-bromo-3-methylphenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 107985343
N-[1-(2-bromo-3-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 107985268
N-[2-(furan-2-yl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 83176005
N-[1-(4-bromo-2-methoxyphenyl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 105029504
N-[1-(2-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 107984713

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine (CID 107985335) is N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccco1)c1cccc(C)c1Br.
What is the InChIKey of N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine?
The InChIKey is PWLLJLMXYAHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-3-9-18-15(11-13-7-5-10-19-13)14-8-4-6-12(2)16(14)17/h4-8,10,15,18H,3,9,11H2,1-2H3.
What are the key properties of N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).