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

C24H31Cl2N3O2 — CID 68828947

IUPAC[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride
SMILESCCN(C(=O)O)c1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIInChI=1S/C24H29N3O2.2ClH/c1-5-27(24(28)29)18-10-11-21-19(13-18)23(17-8-6-16(4)7-9-17)20(14-25)22(26-21)12-15(2)3;;/h6-11,13,15H,5,12,14,25H2,1-4H3,(H,28,29);2*1H
InChIKeyWEEUZYGFSGQGAW-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.22
Rot. Bonds6

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

[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride (PubChem CID 68828947) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride
PubChem CID68828947
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride
SMILESCCN(C(=O)O)c1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
InChIInChI=1S/C24H29N3O2.2ClH/c1-5-27(24(28)29)18-10-11-21-19(13-18)23(17-8-6-16(4)7-9-17)20(14-25)22(26-21)12-15(2)3;;/h6-11,13,15H,5,12,14,25H2,1-4H3,(H,28,29);2*1H
InChIKeyWEEUZYGFSGQGAW-UHFFFAOYSA-N
XLogP6.22
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride (CID 68828947) is [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride is CCN(C(=O)O)c1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride?
The InChIKey is WEEUZYGFSGQGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.2ClH/c1-5-27(24(28)29)18-10-11-21-19(13-18)23(17-8-6-16(4)7-9-17)20(14-25)22(26-21)12-15(2)3;;/h6-11,13,15H,5,12,14,25H2,1-4H3,(H,28,29);2*1H.
What are the key properties of [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride?
[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride has a molecular weight of 464.44 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]-ethylcarbamic acid;dihydrochloride is sourced from PubChem (CID 68828947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).