methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride

C15H22ClNO2 — CID 5339549

IUPACmethyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(c1ccccc1)N1CCCCCC1.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-18-15(17)14(13-9-5-4-6-10-13)16-11-7-2-3-8-12-16;/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3;1H
InChIKeyAWJQSIWTDMWZCO-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride

methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride (PubChem CID 5339549) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride
PubChem CID5339549
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namemethyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride
SMILESCOC(=O)C(c1ccccc1)N1CCCCCC1.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-18-15(17)14(13-9-5-4-6-10-13)16-11-7-2-3-8-12-16;/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3;1H
InChIKeyAWJQSIWTDMWZCO-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride?
The IUPAC name of methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride (CID 5339549) is methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride.
What is the SMILES notation for methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride?
The canonical SMILES for methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride is COC(=O)C(c1ccccc1)N1CCCCCC1.Cl.
What is the InChIKey of methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride?
The InChIKey is AWJQSIWTDMWZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-18-15(17)14(13-9-5-4-6-10-13)16-11-7-2-3-8-12-16;/h4-6,9-10,14H,2-3,7-8,11-12H2,1H3;1H.
What are the key properties of methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride?
methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-1-yl)-2-phenylacetate;hydrochloride is sourced from PubChem (CID 5339549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).