butyl 2-(1H-azepin-2-yl)acetate;hydrochloride

C12H18ClNO2 — CID 174857675

IUPACbutyl 2-(1H-azepin-2-yl)acetate;hydrochloride
SMILESCCCCOC(=O)CC1=CC=CC=CN1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-3-9-15-12(14)10-11-7-5-4-6-8-13-11;/h4-8,13H,2-3,9-10H2,1H3;1H
InChIKeyDEOYGXQNNMDULN-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.70
Rot. Bonds5

About butyl 2-(1H-azepin-2-yl)acetate;hydrochloride

butyl 2-(1H-azepin-2-yl)acetate;hydrochloride (PubChem CID 174857675) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is butyl 2-(1H-azepin-2-yl)acetate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-(1H-azepin-2-yl)acetate;hydrochloride
PubChem CID174857675
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namebutyl 2-(1H-azepin-2-yl)acetate;hydrochloride
SMILESCCCCOC(=O)CC1=CC=CC=CN1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-3-9-15-12(14)10-11-7-5-4-6-8-13-11;/h4-8,13H,2-3,9-10H2,1H3;1H
InChIKeyDEOYGXQNNMDULN-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1H-azepin-2-yl)acetate;hydrochloride?
The IUPAC name of butyl 2-(1H-azepin-2-yl)acetate;hydrochloride (CID 174857675) is butyl 2-(1H-azepin-2-yl)acetate;hydrochloride.
What is the SMILES notation for butyl 2-(1H-azepin-2-yl)acetate;hydrochloride?
The canonical SMILES for butyl 2-(1H-azepin-2-yl)acetate;hydrochloride is CCCCOC(=O)CC1=CC=CC=CN1.Cl.
What is the InChIKey of butyl 2-(1H-azepin-2-yl)acetate;hydrochloride?
The InChIKey is DEOYGXQNNMDULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-2-3-9-15-12(14)10-11-7-5-4-6-8-13-11;/h4-8,13H,2-3,9-10H2,1H3;1H.
What are the key properties of butyl 2-(1H-azepin-2-yl)acetate;hydrochloride?
butyl 2-(1H-azepin-2-yl)acetate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1H-azepin-2-yl)acetate;hydrochloride is sourced from PubChem (CID 174857675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).