1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol

C16H31NO3 — CID 111462766

IUPAC1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCC1(C)CCCN(CC(O)COCC2CCCO2)CC1
InChIInChI=1S/C16H31NO3/c1-16(2)6-4-8-17(9-7-16)11-14(18)12-19-13-15-5-3-10-20-15/h14-15,18H,3-13H2,1-2H3
InChIKeyMOVSHPZASLGSOY-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.06
Rot. Bonds6

About 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol

1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 111462766) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID111462766
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESCC1(C)CCCN(CC(O)COCC2CCCO2)CC1
InChIInChI=1S/C16H31NO3/c1-16(2)6-4-8-17(9-7-16)11-14(18)12-19-13-15-5-3-10-20-15/h14-15,18H,3-13H2,1-2H3
InChIKeyMOVSHPZASLGSOY-UHFFFAOYSA-N
XLogP2.06
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 124823947
1-(3-ethylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110888545
ethyl 4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboxylate
CID 56777653
1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 146138021
1-(4,4-dimethylazepan-1-yl)-3-methoxypropan-2-ol
CID 65282402
1-(oxolan-2-ylmethoxy)-3-(1-piperidin-1-ylpropan-2-ylamino)propan-2-ol
CID 61499940
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425639
N-ethyl-2-[4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazin-1-yl]acetamide
CID 55572604
4-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]phenol
CID 78836914
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 31263826
1-(4,4-dimethylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 63931924
1-(oxolan-2-ylmethoxy)-3-(2-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 111424785

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 111462766) is 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol is CC1(C)CCCN(CC(O)COCC2CCCO2)CC1.
What is the InChIKey of 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is MOVSHPZASLGSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-16(2)6-4-8-17(9-7-16)11-14(18)12-19-13-15-5-3-10-20-15/h14-15,18H,3-13H2,1-2H3.
What are the key properties of 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 285.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 111462766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).