4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine

C18H36N2O — CID 79050801

IUPAC4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine
SMILESCCNC(CCC1CCCO1)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H36N2O/c1-4-19-17(12-11-16-10-9-15-21-16)18(2,3)20-13-7-5-6-8-14-20/h16-17,19H,4-15H2,1-3H3
InChIKeyHACSYDVXSYOQIG-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.58
Rot. Bonds7

About 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine

4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine (PubChem CID 79050801) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine
PubChem CID79050801
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine
SMILESCCNC(CCC1CCCO1)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H36N2O/c1-4-19-17(12-11-16-10-9-15-21-16)18(2,3)20-13-7-5-6-8-14-20/h16-17,19H,4-15H2,1-3H3
InChIKeyHACSYDVXSYOQIG-UHFFFAOYSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-methyl-4-morpholin-4-yl-1-(oxolan-2-yl)pentan-3-amine
CID 79050892
4-(azepan-1-yl)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 79051804
4-methyl-1-(oxolan-2-yl)-4-piperidin-1-ylpentan-3-amine
CID 79044940
4-ethoxy-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine
CID 116726844
N-ethyl-2-methyl-2-piperidin-1-yloctan-3-amine
CID 79045571
N-ethyl-3-methyl-1-(oxan-4-yl)-3-pyrrolidin-1-ylbutan-2-amine
CID 79056741
1-cyclopentyl-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056065
2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine
CID 104806402
5-methyl-1-(oxolan-2-yl)-5-piperidin-1-ylheptan-4-amine
CID 79065672
N-ethyl-1-methylsulfanyl-4-(oxolan-2-yl)butan-2-amine
CID 65164506
N-ethyl-1,1,1-trifluoro-5-(oxolan-2-yl)-2-(trifluoromethyl)pentan-3-amine
CID 103312044
N-ethyl-2-methyl-2-pyrrolidin-1-yloct-7-en-3-amine
CID 79056072

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine?
The IUPAC name of 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine (CID 79050801) is 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine is CCNC(CCC1CCCO1)C(C)(C)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine?
The InChIKey is HACSYDVXSYOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-4-19-17(12-11-16-10-9-15-21-16)18(2,3)20-13-7-5-6-8-14-20/h16-17,19H,4-15H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine?
4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine has a molecular weight of 296.50 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-ethyl-4-methyl-1-(oxolan-2-yl)pentan-3-amine is sourced from PubChem (CID 79050801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).