1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine

C15H21NO — CID 102449959

IUPAC1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine
SMILESCOc1ccc(CN2CCCC=CC2C)cc1
InChIInChI=1S/C15H21NO/c1-13-6-4-3-5-11-16(13)12-14-7-9-15(17-2)10-8-14/h4,6-10,13H,3,5,11-12H2,1-2H3
InChIKeyUHKWGUKXMLRCJE-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.24
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine

1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 102449959) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine
PubChem CID102449959
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine
SMILESCOc1ccc(CN2CCCC=CC2C)cc1
InChIInChI=1S/C15H21NO/c1-13-6-4-3-5-11-16(13)12-14-7-9-15(17-2)10-8-14/h4,6-10,13H,3,5,11-12H2,1-2H3
InChIKeyUHKWGUKXMLRCJE-UHFFFAOYSA-N
XLogP3.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1,3-bis[(4-methoxyphenyl)methyl]-2-(6-methyl-2-pyridinyl)-1,3-diazinane
CID 1040090
1-[(4-methoxyphenyl)methyl]-2-[(E)-prop-1-enyl]pyrrolidine
CID 102449960
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[(4-methoxyphenyl)methyl]-2-[(E)-prop-1-enyl]piperidine
CID 102449955
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
(2S,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 102386977
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine (CID 102449959) is 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine is COc1ccc(CN2CCCC=CC2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is UHKWGUKXMLRCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13-6-4-3-5-11-16(13)12-14-7-9-15(17-2)10-8-14/h4,6-10,13H,3,5,11-12H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine?
1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 231.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 102449959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).