N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine

C16H21BrClNO — CID 114376058

IUPACN-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)Cc1c(CNC(C)C)oc2c(Cl)cc(Br)cc12
InChIInChI=1S/C16H21BrClNO/c1-9(2)5-12-13-6-11(17)7-14(18)16(13)20-15(12)8-19-10(3)4/h6-7,9-10,19H,5,8H2,1-4H3
InChIKeyCZQWSXNEQUXTPT-UHFFFAOYSA-N
MW358.71 g/mol
LogP5.55
Rot. Bonds5

About N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine

N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine (PubChem CID 114376058) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
PubChem CID114376058
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC NameN-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
SMILESCC(C)Cc1c(CNC(C)C)oc2c(Cl)cc(Br)cc12
InChIInChI=1S/C16H21BrClNO/c1-9(2)5-12-13-6-11(17)7-14(18)16(13)20-15(12)8-19-10(3)4/h6-7,9-10,19H,5,8H2,1-4H3
InChIKeyCZQWSXNEQUXTPT-UHFFFAOYSA-N
XLogP5.55
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[5-bromo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376858
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459820
N-[[4-chloro-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377499
N-[[7-ethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376989
N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233
N-[[5-chloro-4,6-dimethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376998
N-[(7-chloro-5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81048856
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
N-[[5-iodo-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114375703

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine (CID 114376058) is N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine is CC(C)Cc1c(CNC(C)C)oc2c(Cl)cc(Br)cc12.
What is the InChIKey of N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
The InChIKey is CZQWSXNEQUXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c1-9(2)5-12-13-6-11(17)7-14(18)16(13)20-15(12)8-19-10(3)4/h6-7,9-10,19H,5,8H2,1-4H3.
What are the key properties of N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine?
N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine has a molecular weight of 358.71 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-7-chloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114376058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).