N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

C16H22BrNO — CID 104842925

IUPACN-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCCc1c(CNCC(C)C)oc2c(Br)cc(C)cc12
InChIInChI=1S/C16H22BrNO/c1-5-12-13-6-11(4)7-14(17)16(13)19-15(12)9-18-8-10(2)3/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyCTXBWMQAQWOJDR-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.81
Rot. Bonds5

About N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine

N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 104842925) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID104842925
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
SMILESCCc1c(CNCC(C)C)oc2c(Br)cc(C)cc12
InChIInChI=1S/C16H22BrNO/c1-5-12-13-6-11(4)7-14(17)16(13)19-15(12)9-18-8-10(2)3/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyCTXBWMQAQWOJDR-UHFFFAOYSA-N
XLogP4.81
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[[7-bromo-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114376086
N-[(7-bromo-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 65438810
N-[(7-bromo-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81050088
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[(7-bromo-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81048826
N-[(7-bromo-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114376798
N-[(6-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 116691518
1-(5-bromo-3-ethyl-7-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843160
N-[[7-ethyl-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376971
N-[(4-bromo-6,7-difluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107102905

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine (CID 104842925) is N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is CCc1c(CNCC(C)C)oc2c(Br)cc(C)cc12.
What is the InChIKey of N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is CTXBWMQAQWOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-5-12-13-6-11(4)7-14(17)16(13)19-15(12)9-18-8-10(2)3/h6-7,10,18H,5,8-9H2,1-4H3.
What are the key properties of N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine?
N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-3-ethyl-5-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104842925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).