3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine

C21H32N2O — CID 143394968

IUPAC3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine
SMILESC=CC(C)C(CCN)CC(C)CC1=C2C=C(OC)C=CC2NC=C1
InChIInChI=1S/C21H32N2O/c1-5-16(3)17(8-10-22)12-15(2)13-18-9-11-23-21-7-6-19(24-4)14-20(18)21/h5-7,9,11,14-17,21,23H,1,8,10,12-13,22H2,2-4H3
InChIKeyKKHSIRHRZQLWIU-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.07
Rot. Bonds9

About 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine

3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine (PubChem CID 143394968) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine.

Molecular Properties

Compound Name3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine
PubChem CID143394968
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine
SMILESC=CC(C)C(CCN)CC(C)CC1=C2C=C(OC)C=CC2NC=C1
InChIInChI=1S/C21H32N2O/c1-5-16(3)17(8-10-22)12-15(2)13-18-9-11-23-21-7-6-19(24-4)14-20(18)21/h5-7,9,11,14-17,21,23H,1,8,10,12-13,22H2,2-4H3
InChIKeyKKHSIRHRZQLWIU-UHFFFAOYSA-N
XLogP4.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine?
The IUPAC name of 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine (CID 143394968) is 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine.
What is the SMILES notation for 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine?
The canonical SMILES for 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine is C=CC(C)C(CCN)CC(C)CC1=C2C=C(OC)C=CC2NC=C1.
What is the InChIKey of 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine?
The InChIKey is KKHSIRHRZQLWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-5-16(3)17(8-10-22)12-15(2)13-18-9-11-23-21-7-6-19(24-4)14-20(18)21/h5-7,9,11,14-17,21,23H,1,8,10,12-13,22H2,2-4H3.
What are the key properties of 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine?
3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine has a molecular weight of 328.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methoxy-1,8a-dihydroquinolin-4-yl)-2-methylpropyl]-4-methylhex-5-en-1-amine is sourced from PubChem (CID 143394968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).