N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine

C18H27NO — CID 70371674

IUPACN-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine
SMILESCCN(CC)CC1CCCC[C@]12Cc1ccccc1O2
InChIInChI=1S/C18H27NO/c1-3-19(4-2)14-16-10-7-8-12-18(16)13-15-9-5-6-11-17(15)20-18/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3/t16?,18-/m0/s1
InChIKeyBTNLSMPMJWGVEM-DAFXYXGESA-N
MW273.42 g/mol
LogP3.89
Rot. Bonds4

About N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine

N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine (PubChem CID 70371674) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine
PubChem CID70371674
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine
SMILESCCN(CC)CC1CCCC[C@]12Cc1ccccc1O2
InChIInChI=1S/C18H27NO/c1-3-19(4-2)14-16-10-7-8-12-18(16)13-15-9-5-6-11-17(15)20-18/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3/t16?,18-/m0/s1
InChIKeyBTNLSMPMJWGVEM-DAFXYXGESA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine (CID 70371674) is N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine is CCN(CC)CC1CCCC[C@]12Cc1ccccc1O2.
What is the InChIKey of N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine?
The InChIKey is BTNLSMPMJWGVEM-DAFXYXGESA-N. The full InChI is InChI=1S/C18H27NO/c1-3-19(4-2)14-16-10-7-8-12-18(16)13-15-9-5-6-11-17(15)20-18/h5-6,9,11,16H,3-4,7-8,10,12-14H2,1-2H3/t16?,18-/m0/s1.
What are the key properties of N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine?
N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[(2S)-spiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]methyl]ethanamine is sourced from PubChem (CID 70371674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).