4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol

C17H25NO2 — CID 93282055

IUPAC4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
SMILESCc1cccc2c1OCCC[C@@H]2NC1CCC(O)CC1
InChIInChI=1S/C17H25NO2/c1-12-4-2-5-15-16(6-3-11-20-17(12)15)18-13-7-9-14(19)10-8-13/h2,4-5,13-14,16,18-19H,3,6-11H2,1H3/t13?,14?,16-/m0/s1
InChIKeyROPFGIOLDFXDST-XUJLQICISA-N
MW275.39 g/mol
LogP3.10
Rot. Bonds2

About 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol

4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol (PubChem CID 93282055) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
PubChem CID93282055
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
SMILESCc1cccc2c1OCCC[C@@H]2NC1CCC(O)CC1
InChIInChI=1S/C17H25NO2/c1-12-4-2-5-15-16(6-3-11-20-17(12)15)18-13-7-9-14(19)10-8-13/h2,4-5,13-14,16,18-19H,3,6-11H2,1H3/t13?,14?,16-/m0/s1
InChIKeyROPFGIOLDFXDST-XUJLQICISA-N
XLogP3.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol (CID 93282055) is 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol is Cc1cccc2c1OCCC[C@@H]2NC1CCC(O)CC1.
What is the InChIKey of 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol?
The InChIKey is ROPFGIOLDFXDST-XUJLQICISA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-4-2-5-15-16(6-3-11-20-17(12)15)18-13-7-9-14(19)10-8-13/h2,4-5,13-14,16,18-19H,3,6-11H2,1H3/t13?,14?,16-/m0/s1.
What are the key properties of 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol?
4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol has a molecular weight of 275.39 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 93282055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).