N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine

C23H38N2 — CID 134566612

IUPACN,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine
SMILESCCCC1=C2C=C(CCCCN(CC)CC)C(CC)=CC2N(C)C=C1
InChIInChI=1S/C23H38N2/c1-6-12-20-14-16-24(5)23-18-19(7-2)21(17-22(20)23)13-10-11-15-25(8-3)9-4/h14,16-18,23H,6-13,15H2,1-5H3
InChIKeyXMHSZFWOHYYODM-UHFFFAOYSA-N
MW342.57 g/mol
LogP5.70
Rot. Bonds10

About N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine

N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine (PubChem CID 134566612) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine
PubChem CID134566612
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC NameN,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine
SMILESCCCC1=C2C=C(CCCCN(CC)CC)C(CC)=CC2N(C)C=C1
InChIInChI=1S/C23H38N2/c1-6-12-20-14-16-24(5)23-18-19(7-2)21(17-22(20)23)13-10-11-15-25(8-3)9-4/h14,16-18,23H,6-13,15H2,1-5H3
InChIKeyXMHSZFWOHYYODM-UHFFFAOYSA-N
XLogP5.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine?
The IUPAC name of N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine (CID 134566612) is N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine.
What is the SMILES notation for N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine?
The canonical SMILES for N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine is CCCC1=C2C=C(CCCCN(CC)CC)C(CC)=CC2N(C)C=C1.
What is the InChIKey of N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine?
The InChIKey is XMHSZFWOHYYODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2/c1-6-12-20-14-16-24(5)23-18-19(7-2)21(17-22(20)23)13-10-11-15-25(8-3)9-4/h14,16-18,23H,6-13,15H2,1-5H3.
What are the key properties of N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine?
N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine has a molecular weight of 342.57 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(7-ethyl-1-methyl-4-propyl-8aH-quinolin-6-yl)butan-1-amine is sourced from PubChem (CID 134566612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).