N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine

C12H14ClNO — CID 81047321

IUPACN-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)cccc2c1C
InChIInChI=1S/C12H14ClNO/c1-3-14-7-11-8(2)9-5-4-6-10(13)12(9)15-11/h4-6,14H,3,7H2,1-2H3
InChIKeyZHTLJCBYEOCQIJ-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.50
Rot. Bonds3

About N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 81047321) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID81047321
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)cccc2c1C
InChIInChI=1S/C12H14ClNO/c1-3-14-7-11-8(2)9-5-4-6-10(13)12(9)15-11/h4-6,14H,3,7H2,1-2H3
InChIKeyZHTLJCBYEOCQIJ-UHFFFAOYSA-N
XLogP3.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine (CID 81047321) is N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1oc2c(Cl)cccc2c1C.
What is the InChIKey of N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is ZHTLJCBYEOCQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-14-7-11-8(2)9-5-4-6-10(13)12(9)15-11/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 223.70 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 81047321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).