6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane

C17H28N2O — CID 98020438

IUPAC6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane
SMILESCOc1ccc(C(C)C)cc1CC1(C)CNCCNC1
InChIInChI=1S/C17H28N2O/c1-13(2)14-5-6-16(20-4)15(9-14)10-17(3)11-18-7-8-19-12-17/h5-6,9,13,18-19H,7-8,10-12H2,1-4H3
InChIKeyWKGCSIPTLHCEKN-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.56
Rot. Bonds4

About 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane

6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane (PubChem CID 98020438) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane.

Molecular Properties

Compound Name6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane
PubChem CID98020438
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane
SMILESCOc1ccc(C(C)C)cc1CC1(C)CNCCNC1
InChIInChI=1S/C17H28N2O/c1-13(2)14-5-6-16(20-4)15(9-14)10-17(3)11-18-7-8-19-12-17/h5-6,9,13,18-19H,7-8,10-12H2,1-4H3
InChIKeyWKGCSIPTLHCEKN-UHFFFAOYSA-N
XLogP2.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,4-diazepane
CID 82486393
6-methyl-6-[(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82479646
methyl 1-[(2-methoxy-5-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylate
CID 116929798
2-(2-methoxy-5-propan-2-ylphenyl)-N,N-dimethylethanamine
CID 117043743
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
CID 115227896
N-cyclopentyl-2-(2-methoxy-5-propan-2-ylphenyl)acetamide
CID 110767613
3-fluoro-3-[(2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 83823068
1-(2-methoxy-5-propan-2-ylphenyl)-N,2-dimethylpropan-2-amine
CID 94686610
2-(2-methoxy-5-propan-2-ylphenyl)-2-methyl-1,3-dioxane
CID 82131495
1-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842284
1-(2-methoxy-5-propan-2-ylphenyl)-N,3-dimethylbutan-2-amine
CID 112513404
3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
CID 112564422

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane?
The IUPAC name of 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane (CID 98020438) is 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane.
What is the SMILES notation for 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane?
The canonical SMILES for 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane is COc1ccc(C(C)C)cc1CC1(C)CNCCNC1.
What is the InChIKey of 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane?
The InChIKey is WKGCSIPTLHCEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)14-5-6-16(20-4)15(9-14)10-17(3)11-18-7-8-19-12-17/h5-6,9,13,18-19H,7-8,10-12H2,1-4H3.
What are the key properties of 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane?
6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane has a molecular weight of 276.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane is sourced from PubChem (CID 98020438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).