butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate

C15H20ClNO2 — CID 154124962

IUPACbutyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
SMILESCCCCOC(=O)C1CNCCc2cc(Cl)ccc21
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-19-15(18)14-10-17-7-6-11-9-12(16)4-5-13(11)14/h4-5,9,14,17H,2-3,6-8,10H2,1H3
InChIKeyBBXGRZLJPVYHEG-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.91
Rot. Bonds4

About butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate

butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate (PubChem CID 154124962) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate.

Molecular Properties

Compound Namebutyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
PubChem CID154124962
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namebutyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
SMILESCCCCOC(=O)C1CNCCc2cc(Cl)ccc21
InChIInChI=1S/C15H20ClNO2/c1-2-3-8-19-15(18)14-10-17-7-6-11-9-12(16)4-5-13(11)14/h4-5,9,14,17H,2-3,6-8,10H2,1H3
InChIKeyBBXGRZLJPVYHEG-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.91
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 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate?
The IUPAC name of butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate (CID 154124962) is butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate.
What is the SMILES notation for butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate?
The canonical SMILES for butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate is CCCCOC(=O)C1CNCCc2cc(Cl)ccc21.
What is the InChIKey of butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate?
The InChIKey is BBXGRZLJPVYHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-3-8-19-15(18)14-10-17-7-6-11-9-12(16)4-5-13(11)14/h4-5,9,14,17H,2-3,6-8,10H2,1H3.
What are the key properties of butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate?
butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate is sourced from PubChem (CID 154124962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).