(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol

C14H29NO2 — CID 35581687

IUPAC(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
SMILESCCC(C)(C)OC[C@@H](O)CN1CCCCCC1
InChIInChI=1S/C14H29NO2/c1-4-14(2,3)17-12-13(16)11-15-9-7-5-6-8-10-15/h13,16H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyZNLDNTBPYCJILD-ZDUSSCGKSA-N
MW243.39 g/mol
LogP2.43
Rot. Bonds6

About (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol

(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol (PubChem CID 35581687) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
PubChem CID35581687
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
SMILESCCC(C)(C)OC[C@@H](O)CN1CCCCCC1
InChIInChI=1S/C14H29NO2/c1-4-14(2,3)17-12-13(16)11-15-9-7-5-6-8-10-15/h13,16H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyZNLDNTBPYCJILD-ZDUSSCGKSA-N
XLogP2.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-ethylpiperazin-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol
CID 30637661
(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589284
(2R)-1-(2-methylpent-4-yn-2-yloxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 35581643
1-(azonan-1-yl)butan-2-ol
CID 130671766
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 30726501
3-ethoxy-3-methyl-1-piperidin-1-ylbutan-2-ol
CID 129311438
1-[(2-methylpropan-2-yl)oxy]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898534
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol;hydrochloride
CID 16958216
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
1-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 48966438
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 111116658

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol (CID 35581687) is (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol is CCC(C)(C)OC[C@@H](O)CN1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol?
The InChIKey is ZNLDNTBPYCJILD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H29NO2/c1-4-14(2,3)17-12-13(16)11-15-9-7-5-6-8-10-15/h13,16H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol?
(2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol has a molecular weight of 243.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-(2-methylbutan-2-yloxy)propan-2-ol is sourced from PubChem (CID 35581687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).