[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol

C18H29NO2 — CID 116637387

IUPAC[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
SMILESCc1ccc(OCCCN2CCCCCC2CO)cc1C
InChIInChI=1S/C18H29NO2/c1-15-8-9-18(13-16(15)2)21-12-6-11-19-10-5-3-4-7-17(19)14-20/h8-9,13,17,20H,3-7,10-12,14H2,1-2H3
InChIKeyVEQVJXQYKZSWMC-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.31
Rot. Bonds6

About [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol

[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol (PubChem CID 116637387) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
PubChem CID116637387
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol
SMILESCc1ccc(OCCCN2CCCCCC2CO)cc1C
InChIInChI=1S/C18H29NO2/c1-15-8-9-18(13-16(15)2)21-12-6-11-19-10-5-3-4-7-17(19)14-20/h8-9,13,17,20H,3-7,10-12,14H2,1-2H3
InChIKeyVEQVJXQYKZSWMC-UHFFFAOYSA-N
XLogP3.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(3-aminophenoxy)propyl]piperidin-2-yl]methanol
CID 61406719
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
[1-[2-(4-propoxyphenoxy)ethyl]piperidin-2-yl]methanol
CID 60684684
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
[1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 20619549
[1-[2-[4-(aminomethyl)phenoxy]ethyl]azepan-2-yl]methanol
CID 116634275
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
[1-[2-(3-fluorophenoxy)ethyl]piperidin-2-yl]methanol
CID 110892154
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
[(2R)-1-[2-(3,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62046348
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol?
The IUPAC name of [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol (CID 116637387) is [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol is Cc1ccc(OCCCN2CCCCCC2CO)cc1C.
What is the InChIKey of [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol?
The InChIKey is VEQVJXQYKZSWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-15-8-9-18(13-16(15)2)21-12-6-11-19-10-5-3-4-7-17(19)14-20/h8-9,13,17,20H,3-7,10-12,14H2,1-2H3.
What are the key properties of [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol?
[1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol has a molecular weight of 291.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3,4-dimethylphenoxy)propyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).