4-(3-methyl-4-propan-2-yloxyphenyl)azepane

C16H25NO — CID 82296050

IUPAC4-(3-methyl-4-propan-2-yloxyphenyl)azepane
SMILESCc1cc(C2CCCNCC2)ccc1OC(C)C
InChIInChI=1S/C16H25NO/c1-12(2)18-16-7-6-15(11-13(16)3)14-5-4-9-17-10-8-14/h6-7,11-12,14,17H,4-5,8-10H2,1-3H3
InChIKeyTWKDXJKMLLSKRB-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.64
Rot. Bonds3

About 4-(3-methyl-4-propan-2-yloxyphenyl)azepane

4-(3-methyl-4-propan-2-yloxyphenyl)azepane (PubChem CID 82296050) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-(3-methyl-4-propan-2-yloxyphenyl)azepane.

Molecular Properties

Compound Name4-(3-methyl-4-propan-2-yloxyphenyl)azepane
PubChem CID82296050
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-(3-methyl-4-propan-2-yloxyphenyl)azepane
SMILESCc1cc(C2CCCNCC2)ccc1OC(C)C
InChIInChI=1S/C16H25NO/c1-12(2)18-16-7-6-15(11-13(16)3)14-5-4-9-17-10-8-14/h6-7,11-12,14,17H,4-5,8-10H2,1-3H3
InChIKeyTWKDXJKMLLSKRB-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 118268967
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4-(4-cyclohexylphenyl)azepane
CID 82300190
N-(3-methyl-4-propan-2-yloxyphenyl)piperidine-4-carboxamide
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(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
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CID 119970212

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-propan-2-yloxyphenyl)azepane?
The IUPAC name of 4-(3-methyl-4-propan-2-yloxyphenyl)azepane (CID 82296050) is 4-(3-methyl-4-propan-2-yloxyphenyl)azepane.
What is the SMILES notation for 4-(3-methyl-4-propan-2-yloxyphenyl)azepane?
The canonical SMILES for 4-(3-methyl-4-propan-2-yloxyphenyl)azepane is Cc1cc(C2CCCNCC2)ccc1OC(C)C.
What is the InChIKey of 4-(3-methyl-4-propan-2-yloxyphenyl)azepane?
The InChIKey is TWKDXJKMLLSKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)18-16-7-6-15(11-13(16)3)14-5-4-9-17-10-8-14/h6-7,11-12,14,17H,4-5,8-10H2,1-3H3.
What are the key properties of 4-(3-methyl-4-propan-2-yloxyphenyl)azepane?
4-(3-methyl-4-propan-2-yloxyphenyl)azepane has a molecular weight of 247.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-propan-2-yloxyphenyl)azepane is sourced from PubChem (CID 82296050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).