4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol

C16H25NO2 — CID 103432584

IUPAC4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol
SMILESCOc1c(C2(O)CCCN(C)CC2)ccc(C)c1C
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(15(19-4)13(12)2)16(18)8-5-10-17(3)11-9-16/h6-7,18H,5,8-11H2,1-4H3
InChIKeyUSUMSMZNIKEKGE-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.62
Rot. Bonds2

About 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol

4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol (PubChem CID 103432584) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol.

Molecular Properties

Compound Name4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol
PubChem CID103432584
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol
SMILESCOc1c(C2(O)CCCN(C)CC2)ccc(C)c1C
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(15(19-4)13(12)2)16(18)8-5-10-17(3)11-9-16/h6-7,18H,5,8-11H2,1-4H3
InChIKeyUSUMSMZNIKEKGE-UHFFFAOYSA-N
XLogP2.62
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol?
The IUPAC name of 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol (CID 103432584) is 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol.
What is the SMILES notation for 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol?
The canonical SMILES for 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol is COc1c(C2(O)CCCN(C)CC2)ccc(C)c1C.
What is the InChIKey of 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol?
The InChIKey is USUMSMZNIKEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-6-7-14(15(19-4)13(12)2)16(18)8-5-10-17(3)11-9-16/h6-7,18H,5,8-11H2,1-4H3.
What are the key properties of 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol?
4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol has a molecular weight of 263.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-3,4-dimethylphenyl)-1-methylazepan-4-ol is sourced from PubChem (CID 103432584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).