ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate

C19H44N2O — CID 171564870

IUPACethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate
SMILESCC.CC(C)N(CC1CCN(C)CC1)C1CCC1.CCC.O
InChIInChI=1S/C14H28N2.C3H8.C2H6.H2O/c1-12(2)16(14-5-4-6-14)11-13-7-9-15(3)10-8-13;1-3-2;1-2;/h12-14H,4-11H2,1-3H3;3H2,1-2H3;1-2H3;1H2
InChIKeyIMKLQGCSAKPQQG-UHFFFAOYSA-N
MW316.57 g/mol
LogP4.21
Rot. Bonds4

About ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate

ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate (PubChem CID 171564870) has the molecular formula C19H44N2O and a molecular weight of 316.57 g/mol. Its IUPAC name is ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate.

Molecular Properties

Compound Nameethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate
PubChem CID171564870
Molecular FormulaC19H44N2O
Molecular Weight316.57 g/mol
Exact Mass316.35
IUPAC Nameethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate
SMILESCC.CC(C)N(CC1CCN(C)CC1)C1CCC1.CCC.O
InChIInChI=1S/C14H28N2.C3H8.C2H6.H2O/c1-12(2)16(14-5-4-6-14)11-13-7-9-15(3)10-8-13;1-3-2;1-2;/h12-14H,4-11H2,1-3H3;3H2,1-2H3;1-2H3;1H2
InChIKeyIMKLQGCSAKPQQG-UHFFFAOYSA-N
XLogP4.21
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate?
The IUPAC name of ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate (CID 171564870) is ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate.
What is the SMILES notation for ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate?
The canonical SMILES for ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate is CC.CC(C)N(CC1CCN(C)CC1)C1CCC1.CCC.O.
What is the InChIKey of ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate?
The InChIKey is IMKLQGCSAKPQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.C3H8.C2H6.H2O/c1-12(2)16(14-5-4-6-14)11-13-7-9-15(3)10-8-13;1-3-2;1-2;/h12-14H,4-11H2,1-3H3;3H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate?
ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate has a molecular weight of 316.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1-methylpiperidin-4-yl)methyl]-N-propan-2-ylcyclobutanamine;propane;hydrate is sourced from PubChem (CID 171564870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).