(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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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).