2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane

C14H20ClNO — CID 114177417

IUPAC2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CCOC(c2cccc(Cl)c2)CN1
InChIInChI=1S/C14H20ClNO/c1-10(2)13-6-7-17-14(9-16-13)11-4-3-5-12(15)8-11/h3-5,8,10,13-14,16H,6-7,9H2,1-2H3
InChIKeyGNLBRSWDHUCISP-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.42
Rot. Bonds2

About 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane

2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane (PubChem CID 114177417) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane
PubChem CID114177417
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CCOC(c2cccc(Cl)c2)CN1
InChIInChI=1S/C14H20ClNO/c1-10(2)13-6-7-17-14(9-16-13)11-4-3-5-12(15)8-11/h3-5,8,10,13-14,16H,6-7,9H2,1-2H3
InChIKeyGNLBRSWDHUCISP-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane?
The IUPAC name of 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane (CID 114177417) is 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane is CC(C)C1CCOC(c2cccc(Cl)c2)CN1.
What is the InChIKey of 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane?
The InChIKey is GNLBRSWDHUCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(2)13-6-7-17-14(9-16-13)11-4-3-5-12(15)8-11/h3-5,8,10,13-14,16H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane?
2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane has a molecular weight of 253.77 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 114177417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).