methyl 4-(azocan-1-ylmethyl)benzoate

C16H23NO2 — CID 28829596

IUPACmethyl 4-(azocan-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCCCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-19-16(18)15-9-7-14(8-10-15)13-17-11-5-3-2-4-6-12-17/h7-10H,2-6,11-13H2,1H3
InChIKeyFQGWDAWREOKGKZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.24
Rot. Bonds3

About methyl 4-(azocan-1-ylmethyl)benzoate

methyl 4-(azocan-1-ylmethyl)benzoate (PubChem CID 28829596) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 4-(azocan-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(azocan-1-ylmethyl)benzoate
PubChem CID28829596
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 4-(azocan-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CCCCCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-19-16(18)15-9-7-14(8-10-15)13-17-11-5-3-2-4-6-12-17/h7-10H,2-6,11-13H2,1H3
InChIKeyFQGWDAWREOKGKZ-UHFFFAOYSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azocan-1-ylmethyl)benzoate?
The IUPAC name of methyl 4-(azocan-1-ylmethyl)benzoate (CID 28829596) is methyl 4-(azocan-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 4-(azocan-1-ylmethyl)benzoate?
The canonical SMILES for methyl 4-(azocan-1-ylmethyl)benzoate is COC(=O)c1ccc(CN2CCCCCCC2)cc1.
What is the InChIKey of methyl 4-(azocan-1-ylmethyl)benzoate?
The InChIKey is FQGWDAWREOKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-19-16(18)15-9-7-14(8-10-15)13-17-11-5-3-2-4-6-12-17/h7-10H,2-6,11-13H2,1H3.
What are the key properties of methyl 4-(azocan-1-ylmethyl)benzoate?
methyl 4-(azocan-1-ylmethyl)benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azocan-1-ylmethyl)benzoate is sourced from PubChem (CID 28829596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).