6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane

C13H18ClNO — CID 82292610

IUPAC6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane
SMILESCC1(Cc2cccc(Cl)c2)CNCCOC1
InChIInChI=1S/C13H18ClNO/c1-13(9-15-5-6-16-10-13)8-11-3-2-4-12(14)7-11/h2-4,7,15H,5-6,8-10H2,1H3
InChIKeyLIEVXCBFPACTGH-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.51
Rot. Bonds2

About 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane

6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane (PubChem CID 82292610) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane
PubChem CID82292610
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane
SMILESCC1(Cc2cccc(Cl)c2)CNCCOC1
InChIInChI=1S/C13H18ClNO/c1-13(9-15-5-6-16-10-13)8-11-3-2-4-12(14)7-11/h2-4,7,15H,5-6,8-10H2,1H3
InChIKeyLIEVXCBFPACTGH-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane
CID 82287149
2-[(3-chlorophenyl)methyl]-2,5,5-trimethyl-1,3-oxazinane;hydrochloride
CID 117226818
(2S)-N-[(3-chlorophenyl)methyl]-2-methylmorpholine-2-carboxamide
CID 124983793
(2R)-N-[(3-chlorophenyl)methyl]-2-methylmorpholine-2-carboxamide
CID 124983792
1-[(3-chlorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120897569
3-[(3-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132717
3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247
N-[(3-chlorophenyl)methyl]-N-[(3-methylpyrrolidin-3-yl)methyl]propan-2-amine;hydrochloride
CID 120898515
6-(4-chlorophenyl)-6-methyl-1,4-oxazepane
CID 82287712
2-[(3-chlorophenyl)methyl]-2-methylpyrrolidine;hydrochloride
CID 122156828
1-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpiperazine
CID 64847016
N-[[3-[(3-chlorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 62719571

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane?
The IUPAC name of 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane (CID 82292610) is 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane.
What is the SMILES notation for 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane?
The canonical SMILES for 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane is CC1(Cc2cccc(Cl)c2)CNCCOC1.
What is the InChIKey of 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane?
The InChIKey is LIEVXCBFPACTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-13(9-15-5-6-16-10-13)8-11-3-2-4-12(14)7-11/h2-4,7,15H,5-6,8-10H2,1H3.
What are the key properties of 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane?
6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane has a molecular weight of 239.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methyl]-6-methyl-1,4-oxazepane is sourced from PubChem (CID 82292610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).