2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate

C14H17NO2 — CID 101154394

IUPAC2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate
SMILESO=C(OCC1=CCCCCN1)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(12-7-3-1-4-8-12)17-11-13-9-5-2-6-10-15-13/h1,3-4,7-9,15H,2,5-6,10-11H2
InChIKeyYSEWVXRCMDKFBT-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.50
Rot. Bonds3

About 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate

2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate (PubChem CID 101154394) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate
PubChem CID101154394
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate
SMILESO=C(OCC1=CCCCCN1)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(12-7-3-1-4-8-12)17-11-13-9-5-2-6-10-15-13/h1,3-4,7-9,15H,2,5-6,10-11H2
InChIKeyYSEWVXRCMDKFBT-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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cycloocten-1-yl benzoate
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potassium hydroxymethyl benzoate
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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate?
The IUPAC name of 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate (CID 101154394) is 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate is O=C(OCC1=CCCCCN1)c1ccccc1.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate?
The InChIKey is YSEWVXRCMDKFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(12-7-3-1-4-8-12)17-11-13-9-5-2-6-10-15-13/h1,3-4,7-9,15H,2,5-6,10-11H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate?
2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate has a molecular weight of 231.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate is sourced from PubChem (CID 101154394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).