1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane

C14H21ClN2O — CID 117023774

IUPAC1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane
SMILESCOc1ccc(Cl)cc1N1CCNC(C)(C)CC1
InChIInChI=1S/C14H21ClN2O/c1-14(2)6-8-17(9-7-16-14)12-10-11(15)4-5-13(12)18-3/h4-5,10,16H,6-9H2,1-3H3
InChIKeyACMRTTGIGDFHTJ-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.93
Rot. Bonds2

About 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane

1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane (PubChem CID 117023774) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane
PubChem CID117023774
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane
SMILESCOc1ccc(Cl)cc1N1CCNC(C)(C)CC1
InChIInChI=1S/C14H21ClN2O/c1-14(2)6-8-17(9-7-16-14)12-10-11(15)4-5-13(12)18-3/h4-5,10,16H,6-9H2,1-3H3
InChIKeyACMRTTGIGDFHTJ-UHFFFAOYSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine
CID 117007621
1-(2-methoxy-5-methylphenyl)-3,3-dimethylpiperazine
CID 64926759
1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine
CID 64954711
(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-amine
CID 51663668
1-(5-chloro-2-methoxyphenyl)-N-methylazetidin-3-amine
CID 117002920
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane
CID 64944939
1-(2,4-dimethoxyphenyl)-3,3-dimethylpiperazine
CID 64924000
3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-2-methoxypropan-1-amine
CID 19795939
4-(5-bromo-2-methoxyphenyl)-1,4-diazaspiro[5.5]undecane
CID 64954511
3-cyclopropyl-1-(2,5-dichlorophenyl)-3-methylpiperazine
CID 64924869

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane (CID 117023774) is 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane is COc1ccc(Cl)cc1N1CCNC(C)(C)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane?
The InChIKey is ACMRTTGIGDFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-14(2)6-8-17(9-7-16-14)12-10-11(15)4-5-13(12)18-3/h4-5,10,16H,6-9H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane?
1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane has a molecular weight of 268.79 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-5,5-dimethyl-1,4-diazepane is sourced from PubChem (CID 117023774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).