1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol

C19H31NO3 — CID 78827409

IUPAC1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCOc1ccc(C2CCCCCN2CC(O)COC(C)C)cc1
InChIInChI=1S/C19H31NO3/c1-15(2)23-14-17(21)13-20-12-6-4-5-7-19(20)16-8-10-18(22-3)11-9-16/h8-11,15,17,19,21H,4-7,12-14H2,1-3H3
InChIKeyMTLKCQJTOBFGAT-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.40
Rot. Bonds7

About 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol

1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 78827409) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID78827409
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCOc1ccc(C2CCCCCN2CC(O)COC(C)C)cc1
InChIInChI=1S/C19H31NO3/c1-15(2)23-14-17(21)13-20-12-6-4-5-7-19(20)16-8-10-18(22-3)11-9-16/h8-11,15,17,19,21H,4-7,12-14H2,1-3H3
InChIKeyMTLKCQJTOBFGAT-UHFFFAOYSA-N
XLogP3.40
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78834159
1-[2-(4-methoxyphenyl)azepan-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 110882272
1-(4-methoxyphenoxy)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56825195
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-phenylethanol
CID 110880168
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
1-[2-(hydroxymethyl)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635453
(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 129413626
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
2-[2-(4-methoxyphenyl)azepan-1-yl]-N-pentan-3-ylacetamide
CID 18094941
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-2-ol
CID 92817655
(2R)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 95357883

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol (CID 78827409) is 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol is COc1ccc(C2CCCCCN2CC(O)COC(C)C)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is MTLKCQJTOBFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-15(2)23-14-17(21)13-20-12-6-4-5-7-19(20)16-8-10-18(22-3)11-9-16/h8-11,15,17,19,21H,4-7,12-14H2,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol?
1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 321.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)azepan-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 78827409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).