1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine

C30H37N3 — CID 176667976

IUPAC1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine
SMILESCCN(CC)c1cccc2c(C(C)C)cccc12.Cc1cccc2c(N3CCC3)nccc12
InChIInChI=1S/C17H23N.C13H14N2/c1-5-18(6-2)17-12-8-10-15-14(13(3)4)9-7-11-16(15)17;1-10-4-2-5-12-11(10)6-7-14-13(12)15-8-3-9-15/h7-13H,5-6H2,1-4H3;2,4-7H,3,8-9H2,1H3
InChIKeyLELUZVXUHVDHHC-UHFFFAOYSA-N
MW439.65 g/mol
LogP7.56
Rot. Bonds5

About 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine

1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine (PubChem CID 176667976) has the molecular formula C30H37N3 and a molecular weight of 439.65 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine.

Molecular Properties

Compound Name1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine
PubChem CID176667976
Molecular FormulaC30H37N3
Molecular Weight439.65 g/mol
Exact Mass439.30
IUPAC Name1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine
SMILESCCN(CC)c1cccc2c(C(C)C)cccc12.Cc1cccc2c(N3CCC3)nccc12
InChIInChI=1S/C17H23N.C13H14N2/c1-5-18(6-2)17-12-8-10-15-14(13(3)4)9-7-11-16(15)17;1-10-4-2-5-12-11(10)6-7-14-13(12)15-8-3-9-15/h7-13H,5-6H2,1-4H3;2,4-7H,3,8-9H2,1H3
InChIKeyLELUZVXUHVDHHC-UHFFFAOYSA-N
XLogP7.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine?
The IUPAC name of 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine (CID 176667976) is 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine.
What is the SMILES notation for 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine?
The canonical SMILES for 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine is CCN(CC)c1cccc2c(C(C)C)cccc12.Cc1cccc2c(N3CCC3)nccc12.
What is the InChIKey of 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine?
The InChIKey is LELUZVXUHVDHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N.C13H14N2/c1-5-18(6-2)17-12-8-10-15-14(13(3)4)9-7-11-16(15)17;1-10-4-2-5-12-11(10)6-7-14-13(12)15-8-3-9-15/h7-13H,5-6H2,1-4H3;2,4-7H,3,8-9H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine?
1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine has a molecular weight of 439.65 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-5-methylisoquinoline;N,N-diethyl-5-propan-2-ylnaphthalen-1-amine is sourced from PubChem (CID 176667976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).