N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine

C14H17Cl2NO — CID 104842849

IUPACN-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(Cl)c(Cl)ccc2c1CC
InChIInChI=1S/C14H17Cl2NO/c1-3-7-17-8-12-9(4-2)10-5-6-11(15)13(16)14(10)18-12/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyDHVVUFWVEBCHTR-UHFFFAOYSA-N
MW286.20 g/mol
LogP4.80
Rot. Bonds5

About N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine

N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 104842849) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID104842849
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC NameN-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1oc2c(Cl)c(Cl)ccc2c1CC
InChIInChI=1S/C14H17Cl2NO/c1-3-7-17-8-12-9(4-2)10-5-6-11(15)13(16)14(10)18-12/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyDHVVUFWVEBCHTR-UHFFFAOYSA-N
XLogP4.80
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 54.80
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-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 113459820
N-[(3,7-diethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843086
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
N-[(3-ethyl-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 104843012
N-[(6-chloro-3-ethyl-7-fluoro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 116691518
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81047415
N-[(6-chloro-7-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377730
N-[[6,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377274
N-[(5-chloro-3-ethylbenzo[g][1]benzofuran-2-yl)methyl]ethanamine
CID 104843107
N-[[7-methoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114375084
N-[(7-chloro-5-fluoro-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114377094
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 104842849) is N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1oc2c(Cl)c(Cl)ccc2c1CC.
What is the InChIKey of N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is DHVVUFWVEBCHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-3-7-17-8-12-9(4-2)10-5-6-11(15)13(16)14(10)18-12/h5-6,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 286.20 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104842849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).