4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol

C16H31NO2 — CID 79051804

IUPAC4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
SMILESCC(C)(C(O)CCC1CCCO1)N1CCCCCC1
InChIInChI=1S/C16H31NO2/c1-16(2,17-11-5-3-4-6-12-17)15(18)10-9-14-8-7-13-19-14/h14-15,18H,3-13H2,1-2H3
InChIKeyWEPGRLKEBGPPNW-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.96
Rot. Bonds5

About 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol

4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol (PubChem CID 79051804) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
PubChem CID79051804
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
SMILESCC(C)(C(O)CCC1CCCO1)N1CCCCCC1
InChIInChI=1S/C16H31NO2/c1-16(2,17-11-5-3-4-6-12-17)15(18)10-9-14-8-7-13-19-14/h14-15,18H,3-13H2,1-2H3
InChIKeyWEPGRLKEBGPPNW-UHFFFAOYSA-N
XLogP2.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(oxolan-2-yl)-4-piperidin-1-ylpentan-3-amine
CID 79044940
4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine
CID 79050801
4,4-dimethyl-1-(oxolan-2-yl)hexan-3-ol
CID 115809388
4-(dimethylamino)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 79047027
4-ethoxy-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 116713726
N-ethyl-4-methyl-4-morpholin-4-yl-1-(oxolan-2-yl)pentan-3-amine
CID 79050892
4-(diethylamino)-4-methyl-1-(oxolan-2-yl)hexan-3-ol
CID 79064624
5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol
CID 103457082
5-methyl-1-(oxolan-2-yl)-5-piperidin-1-ylheptan-4-amine
CID 79065672
4-(diethylamino)-4-ethyl-1-(oxolan-2-yl)hexan-3-ol
CID 79060808
3-(oxolan-2-yl)-1-(1-piperidin-1-ylcyclopentyl)propan-1-ol
CID 79057472
1-cyclopropyl-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 79044925

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol?
The IUPAC name of 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol (CID 79051804) is 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol.
What is the SMILES notation for 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol?
The canonical SMILES for 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol is CC(C)(C(O)CCC1CCCO1)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol?
The InChIKey is WEPGRLKEBGPPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-16(2,17-11-5-3-4-6-12-17)15(18)10-9-14-8-7-13-19-14/h14-15,18H,3-13H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol?
4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol has a molecular weight of 269.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol is sourced from PubChem (CID 79051804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).