4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride

C25H32Cl2N2O2 — CID 51050546

IUPAC4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C25H30N2O2.2ClH/c1-16(2)13-23-21(15-26)25(19-10-7-17(3)8-11-19)20-14-18(5-4-6-24(28)29)9-12-22(20)27-23;;/h7-12,14,16H,4-6,13,15,26H2,1-3H3,(H,28,29);2*1H
InChIKeyBHTLMUGTALKGBA-UHFFFAOYSA-N
MW463.45 g/mol
LogP6.12
Rot. Bonds8

About 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride

4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride (PubChem CID 51050546) has the molecular formula C25H32Cl2N2O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride
PubChem CID51050546
Molecular FormulaC25H32Cl2N2O2
Molecular Weight463.45 g/mol
Exact Mass462.18
IUPAC Name4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C25H30N2O2.2ClH/c1-16(2)13-23-21(15-26)25(19-10-7-17(3)8-11-19)20-14-18(5-4-6-24(28)29)9-12-22(20)27-23;;/h7-12,14,16H,4-6,13,15,26H2,1-3H3,(H,28,29);2*1H
InChIKeyBHTLMUGTALKGBA-UHFFFAOYSA-N
XLogP6.12
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride?
The IUPAC name of 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride (CID 51050546) is 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCCC(=O)O)cc23)cc1.Cl.Cl.
What is the InChIKey of 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride?
The InChIKey is BHTLMUGTALKGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2.2ClH/c1-16(2)13-23-21(15-26)25(19-10-7-17(3)8-11-19)20-14-18(5-4-6-24(28)29)9-12-22(20)27-23;;/h7-12,14,16H,4-6,13,15,26H2,1-3H3,(H,28,29);2*1H.
What are the key properties of 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride?
4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride has a molecular weight of 463.45 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]butanoic acid;dihydrochloride is sourced from PubChem (CID 51050546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).