N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine

C18H22ClNO — CID 105045723

IUPACN-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(Cl)ccc2o1)C1C2CCCCC21
InChIInChI=1S/C18H22ClNO/c1-2-20-18(17-13-5-3-4-6-14(13)17)16-10-11-9-12(19)7-8-15(11)21-16/h7-10,13-14,17-18,20H,2-6H2,1H3
InChIKeyMRKFLVBOUXWILO-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.17
Rot. Bonds4

About N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine

N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 105045723) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID105045723
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cc(Cl)ccc2o1)C1C2CCCCC21
InChIInChI=1S/C18H22ClNO/c1-2-20-18(17-13-5-3-4-6-14(13)17)16-10-11-9-12(19)7-8-15(11)21-16/h7-10,13-14,17-18,20H,2-6H2,1H3
InChIKeyMRKFLVBOUXWILO-UHFFFAOYSA-N
XLogP5.17
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[7-bicyclo[4.1.0]heptanyl-(5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 105045128
N-[(5-chloro-1-benzofuran-2-yl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 105045843
N-[(5-chloro-1-benzofuran-2-yl)-(3-methyloxolan-2-yl)methyl]ethanamine
CID 105045848
N-[7-bicyclo[4.1.0]heptanyl-(3-chlorophenyl)methyl]ethanamine
CID 115811298
1-(5-chloro-1-benzofuran-2-yl)-N-ethyl-2-methylsulfanylethanamine
CID 114728420
N-[1-benzofuran-2-yl(6-bicyclo[3.1.0]hexanyl)methyl]propan-1-amine
CID 105043984
1-(5-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 105045970
N-[1-benzofuran-2-yl(cyclooctyl)methyl]ethanamine
CID 114730295
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 114729092
[(5-chloro-1-benzofuran-2-yl)-(thian-2-yl)methyl]hydrazine
CID 105255679
1-(5-chloro-1-benzofuran-2-yl)-N-methyl-1-(thiolan-2-yl)methanamine
CID 114730301
1-(5-chloro-1-benzofuran-2-yl)-N,2-diethylhexan-1-amine
CID 105045797

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine (CID 105045723) is N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine is CCNC(c1cc2cc(Cl)ccc2o1)C1C2CCCCC21.
What is the InChIKey of N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is MRKFLVBOUXWILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-2-20-18(17-13-5-3-4-6-14(13)17)16-10-11-9-12(19)7-8-15(11)21-16/h7-10,13-14,17-18,20H,2-6H2,1H3.
What are the key properties of N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine?
N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 303.83 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 105045723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).