(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol

C16H23NO2 — CID 82246205

IUPAC(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol
SMILESCc1cc2c(c(C(O)C3CCCN3)c1)OCCCC2
InChIInChI=1S/C16H23NO2/c1-11-9-12-5-2-3-8-19-16(12)13(10-11)15(18)14-6-4-7-17-14/h9-10,14-15,17-18H,2-8H2,1H3
InChIKeyDYJGXKVMYDDSTQ-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.50
Rot. Bonds2

About (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol

(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol (PubChem CID 82246205) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol.

Molecular Properties

Compound Name(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol
PubChem CID82246205
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol
SMILESCc1cc2c(c(C(O)C3CCCN3)c1)OCCCC2
InChIInChI=1S/C16H23NO2/c1-11-9-12-5-2-3-8-19-16(12)13(10-11)15(18)14-6-4-7-17-14/h9-10,14-15,17-18H,2-8H2,1H3
InChIKeyDYJGXKVMYDDSTQ-UHFFFAOYSA-N
XLogP2.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-piperidin-3-ylmethanol
CID 82248255
(8-methyl-3,4-dihydro-2H-chromen-6-yl)-pyrrolidin-2-ylmethanol
CID 82244497
2-amino-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanol
CID 82242261
2-amino-2-methyl-1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)propan-1-ol
CID 82244780
(2S)-2-(6-methyl-3,4-dihydro-2H-chromen-8-yl)pyrrolidine
CID 66518877
2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine
CID 82244186
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
(2-methoxy-5-methylphenyl)-pyrrolidin-2-ylmethanol
CID 64866825
(2-methoxy-3,5-dimethylphenyl)-piperidin-2-ylmethanol
CID 82341661
(2-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 164654197
9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
CID 102149497
2-[pyrrolidin-2-yl-(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 170905811

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol?
The IUPAC name of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol (CID 82246205) is (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol.
What is the SMILES notation for (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol?
The canonical SMILES for (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol is Cc1cc2c(c(C(O)C3CCCN3)c1)OCCCC2.
What is the InChIKey of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol?
The InChIKey is DYJGXKVMYDDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-9-12-5-2-3-8-19-16(12)13(10-11)15(18)14-6-4-7-17-14/h9-10,14-15,17-18H,2-8H2,1H3.
What are the key properties of (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol?
(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol has a molecular weight of 261.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol is sourced from PubChem (CID 82246205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).