4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine

C15H21NO — CID 82289346

IUPAC4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCC(C)Oc1ccc(C2=CCCNCC2)cc1
InChIInChI=1S/C15H21NO/c1-12(2)17-15-7-5-14(6-8-15)13-4-3-10-16-11-9-13/h4-8,12,16H,3,9-11H2,1-2H3
InChIKeyOCQQOCHTTPMTFS-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.24
Rot. Bonds3

About 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine

4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 82289346) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
PubChem CID82289346
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCC(C)Oc1ccc(C2=CCCNCC2)cc1
InChIInChI=1S/C15H21NO/c1-12(2)17-15-7-5-14(6-8-15)13-4-3-10-16-11-9-13/h4-8,12,16H,3,9-11H2,1-2H3
InChIKeyOCQQOCHTTPMTFS-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine (CID 82289346) is 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine is CC(C)Oc1ccc(C2=CCCNCC2)cc1.
What is the InChIKey of 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is OCQQOCHTTPMTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-12(2)17-15-7-5-14(6-8-15)13-4-3-10-16-11-9-13/h4-8,12,16H,3,9-11H2,1-2H3.
What are the key properties of 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine?
4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 231.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 82289346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).