2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine

C16H23NO — CID 82244186

IUPAC2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine
SMILESCc1cc(CC2CCCN2)cc2c1OCCCC2
InChIInChI=1S/C16H23NO/c1-12-9-13(11-15-6-4-7-17-15)10-14-5-2-3-8-18-16(12)14/h9-10,15,17H,2-8,11H2,1H3
InChIKeyZVDZHNLHMVZMEM-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.00
Rot. Bonds2

About 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine

2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine (PubChem CID 82244186) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine
PubChem CID82244186
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine
SMILESCc1cc(CC2CCCN2)cc2c1OCCCC2
InChIInChI=1S/C16H23NO/c1-12-9-13(11-15-6-4-7-17-15)10-14-5-2-3-8-18-16(12)14/h9-10,15,17H,2-8,11H2,1H3
InChIKeyZVDZHNLHMVZMEM-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]piperidine
CID 82245842
2-[(3,4,5-trimethylphenyl)methyl]pyrrolidine
CID 117292011
2-[(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]pyrrolidine
CID 117474628
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 113441439
(8-methyl-3,4-dihydro-2H-chromen-6-yl)-pyrrolidin-2-ylmethanol
CID 82244497
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-pyrrolidin-2-ylmethanol
CID 82246205
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
(2S)-2-(6-methyl-3,4-dihydro-2H-chromen-8-yl)pyrrolidine
CID 66518877
2-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 117320360

Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine (CID 82244186) is 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine is Cc1cc(CC2CCCN2)cc2c1OCCCC2.
What is the InChIKey of 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine?
The InChIKey is ZVDZHNLHMVZMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-9-13(11-15-6-4-7-17-15)10-14-5-2-3-8-18-16(12)14/h9-10,15,17H,2-8,11H2,1H3.
What are the key properties of 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine?
2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine has a molecular weight of 245.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]pyrrolidine is sourced from PubChem (CID 82244186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).