1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane

C15H23ClN2O — CID 103293499

IUPAC1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCOc1cccc(Cl)c1CN1CCCNC(C)(C)C1
InChIInChI=1S/C15H23ClN2O/c1-15(2)11-18(9-5-8-17-15)10-12-13(16)6-4-7-14(12)19-3/h4,6-7,17H,5,8-11H2,1-3H3
InChIKeyGPNWAMMYJPBOIH-UHFFFAOYSA-N
MW282.81 g/mol
LogP2.92
Rot. Bonds3

About 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane

1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 103293499) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
PubChem CID103293499
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCOc1cccc(Cl)c1CN1CCCNC(C)(C)C1
InChIInChI=1S/C15H23ClN2O/c1-15(2)11-18(9-5-8-17-15)10-12-13(16)6-4-7-14(12)19-3/h4,6-7,17H,5,8-11H2,1-3H3
InChIKeyGPNWAMMYJPBOIH-UHFFFAOYSA-N
XLogP2.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64951779
10-[(2,6-dichlorophenyl)methyl]-6,10-diazaspiro[4.6]undecane
CID 64870099
11-[(2,6-dichlorophenyl)methyl]-7,11-diazaspiro[5.6]dodecane
CID 64859040
1-[(3-chloro-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82305327
1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 114268902
5-[(2-chloro-6-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115884014
1-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82303802
N-[(2-chloro-6-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 115634762
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
[1-[(2-chloro-6-methoxyphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 104816715
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpiperidin-3-amine
CID 104816746
1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64871685

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane (CID 103293499) is 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane is COc1cccc(Cl)c1CN1CCCNC(C)(C)C1.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is GPNWAMMYJPBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-15(2)11-18(9-5-8-17-15)10-12-13(16)6-4-7-14(12)19-3/h4,6-7,17H,5,8-11H2,1-3H3.
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 282.81 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 103293499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).