N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine

C14H16BrNO — CID 115875898

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine
SMILESCc1ccc(CNCCc2ccco2)cc1Br
InChIInChI=1S/C14H16BrNO/c1-11-4-5-12(9-14(11)15)10-16-7-6-13-3-2-8-17-13/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyRNGOCNCMMNOUDY-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.68
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine

N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine (PubChem CID 115875898) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine
PubChem CID115875898
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine
SMILESCc1ccc(CNCCc2ccco2)cc1Br
InChIInChI=1S/C14H16BrNO/c1-11-4-5-12(9-14(11)15)10-16-7-6-13-3-2-8-17-13/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyRNGOCNCMMNOUDY-UHFFFAOYSA-N
XLogP3.68
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 43395380
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
CID 115710435
2-(furan-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 43395395
2-(furan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43395358
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(furan-2-yl)ethanamine
CID 43395343
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(2-bromo-5-fluorophenyl)methyl]-2-(furan-2-yl)ethanamine
CID 54907341
N-[[3-(difluoromethyl)phenyl]methyl]-2-(furan-2-yl)ethanamine
CID 113328695
2,5-dibromo-N-[2-(furan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 81423180
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
2-(furan-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66408059
2-(furan-2-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 43395504

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine (CID 115875898) is N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine is Cc1ccc(CNCCc2ccco2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine?
The InChIKey is RNGOCNCMMNOUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-11-4-5-12(9-14(11)15)10-16-7-6-13-3-2-8-17-13/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine?
N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine has a molecular weight of 294.19 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine is sourced from PubChem (CID 115875898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).