N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine

C16H19BrClNO2 — CID 63497529

IUPACN-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1coc(COc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H19BrClNO2/c1-11(2)7-19-8-12-5-14(20-9-12)10-21-16-4-3-13(18)6-15(16)17/h3-6,9,11,19H,7-8,10H2,1-2H3
InChIKeyJUKOFPAHUKEKNR-UHFFFAOYSA-N
MW372.69 g/mol
LogP5.02
Rot. Bonds7

About N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine

N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 63497529) has the molecular formula C16H19BrClNO2 and a molecular weight of 372.69 g/mol. Its IUPAC name is N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID63497529
Molecular FormulaC16H19BrClNO2
Molecular Weight372.69 g/mol
Exact Mass371.03
IUPAC NameN-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1coc(COc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H19BrClNO2/c1-11(2)7-19-8-12-5-14(20-9-12)10-21-16-4-3-13(18)6-15(16)17/h3-6,9,11,19H,7-8,10H2,1-2H3
InChIKeyJUKOFPAHUKEKNR-UHFFFAOYSA-N
XLogP5.02
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.69
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-[(2,4-dichlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 63498761
N-[[5-[(4-bromophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 62453015
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
2-methyl-N-[[5-[(4-methylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 62451987
N-[[6-(2-bromo-4-chlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62323080
N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62322021
N-[[5-[(2,5-dichlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-2-amine
CID 62452933
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
N-[[5-[(2-bromo-4-methylphenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-2-amine
CID 62460696
N-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 63496647
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
2-methyl-N-[[5-(1-phenylethoxymethyl)furan-3-yl]methyl]propan-1-amine
CID 62443435

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine (CID 63497529) is N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1coc(COc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JUKOFPAHUKEKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNO2/c1-11(2)7-19-8-12-5-14(20-9-12)10-21-16-4-3-13(18)6-15(16)17/h3-6,9,11,19H,7-8,10H2,1-2H3.
What are the key properties of N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 372.69 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63497529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).