4-(4-methoxy-3-propan-2-ylphenyl)azepane

C16H25NO — CID 82296013

IUPAC4-(4-methoxy-3-propan-2-ylphenyl)azepane
SMILESCOc1ccc(C2CCCNCC2)cc1C(C)C
InChIInChI=1S/C16H25NO/c1-12(2)15-11-14(6-7-16(15)18-3)13-5-4-9-17-10-8-13/h6-7,11-13,17H,4-5,8-10H2,1-3H3
InChIKeyIUFWTFKVYSIZAM-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.68
Rot. Bonds3

About 4-(4-methoxy-3-propan-2-ylphenyl)azepane

4-(4-methoxy-3-propan-2-ylphenyl)azepane (PubChem CID 82296013) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(4-methoxy-3-propan-2-ylphenyl)azepane.

Molecular Properties

Compound Name4-(4-methoxy-3-propan-2-ylphenyl)azepane
PubChem CID82296013
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(4-methoxy-3-propan-2-ylphenyl)azepane
SMILESCOc1ccc(C2CCCNCC2)cc1C(C)C
InChIInChI=1S/C16H25NO/c1-12(2)15-11-14(6-7-16(15)18-3)13-5-4-9-17-10-8-13/h6-7,11-13,17H,4-5,8-10H2,1-3H3
InChIKeyIUFWTFKVYSIZAM-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methoxy-3-propan-2-ylphenyl)pyrrolidine
CID 82158685
4-(3-methyl-4-propan-2-yloxyphenyl)azepane
CID 82296050
(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
2-(5-cyclopentyl-2-methoxyphenyl)propan-1-ol
CID 117341035
5-(4-methoxy-3-propan-2-ylphenyl)-3,3-dimethylpiperidine
CID 82302394
4-piperidin-4-yl-2-propan-2-ylbenzonitrile
CID 91599912
3-(4-methoxy-3-propan-2-ylphenyl)pyrrolidin-2-one
CID 82129055
4-(4-cyclohexylphenyl)azepane
CID 82300190
4-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]piperidine
CID 117421921
3-(3-ethoxy-4-methoxyphenyl)pyrrolidine
CID 116989297
4-(5-tert-butyl-2-methoxyphenyl)azepane
CID 82302415
4-methoxy-N-(piperidin-3-ylmethyl)-3-propan-2-ylaniline
CID 115209479

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-propan-2-ylphenyl)azepane?
The IUPAC name of 4-(4-methoxy-3-propan-2-ylphenyl)azepane (CID 82296013) is 4-(4-methoxy-3-propan-2-ylphenyl)azepane.
What is the SMILES notation for 4-(4-methoxy-3-propan-2-ylphenyl)azepane?
The canonical SMILES for 4-(4-methoxy-3-propan-2-ylphenyl)azepane is COc1ccc(C2CCCNCC2)cc1C(C)C.
What is the InChIKey of 4-(4-methoxy-3-propan-2-ylphenyl)azepane?
The InChIKey is IUFWTFKVYSIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)15-11-14(6-7-16(15)18-3)13-5-4-9-17-10-8-13/h6-7,11-13,17H,4-5,8-10H2,1-3H3.
What are the key properties of 4-(4-methoxy-3-propan-2-ylphenyl)azepane?
4-(4-methoxy-3-propan-2-ylphenyl)azepane has a molecular weight of 247.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-propan-2-ylphenyl)azepane is sourced from PubChem (CID 82296013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).