methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride

C18H23ClN2O2 — CID 86709705

IUPACmethyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride
SMILESCOC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)N)nc2c1.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-12(19)15-8-7-14-6-5-13(11-16(14)20-15)9-10-18(2,3)17(21)22-4;/h5-12H,19H2,1-4H3;1H/b10-9+;/t12-;/m1./s1
InChIKeyBCOCTHFZVATXDD-ZMOHHVQKSA-N
MW334.85 g/mol
LogP3.89
Rot. Bonds4

About methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride

methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride (PubChem CID 86709705) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride
PubChem CID86709705
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Namemethyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride
SMILESCOC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)N)nc2c1.Cl
InChIInChI=1S/C18H22N2O2.ClH/c1-12(19)15-8-7-14-6-5-13(11-16(14)20-15)9-10-18(2,3)17(21)22-4;/h5-12H,19H2,1-4H3;1H/b10-9+;/t12-;/m1./s1
InChIKeyBCOCTHFZVATXDD-ZMOHHVQKSA-N
XLogP3.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride?
The IUPAC name of methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride (CID 86709705) is methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride?
The canonical SMILES for methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride is COC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)N)nc2c1.Cl.
What is the InChIKey of methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride?
The InChIKey is BCOCTHFZVATXDD-ZMOHHVQKSA-N. The full InChI is InChI=1S/C18H22N2O2.ClH/c1-12(19)15-8-7-14-6-5-13(11-16(14)20-15)9-10-18(2,3)17(21)22-4;/h5-12H,19H2,1-4H3;1H/b10-9+;/t12-;/m1./s1.
What are the key properties of methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride?
methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(1R)-1-aminoethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoate;hydrochloride is sourced from PubChem (CID 86709705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).