(2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride

C16H25ClN2O2 — CID 120788019

IUPAC(2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride
SMILESCCN(C(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(C)c1C.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-4-18(14-7-5-6-11(2)12(14)3)16(19)15-9-8-13(10-17)20-15;/h5-7,13,15H,4,8-10,17H2,1-3H3;1H/t13-,15+;/m1./s1
InChIKeyUGAQGOASQYEZSC-PBCQUBLHSA-N
MW312.84 g/mol
LogP2.58
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride (PubChem CID 120788019) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride
PubChem CID120788019
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride
SMILESCCN(C(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(C)c1C.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-4-18(14-7-5-6-11(2)12(14)3)16(19)15-9-8-13(10-17)20-15;/h5-7,13,15H,4,8-10,17H2,1-3H3;1H/t13-,15+;/m1./s1
InChIKeyUGAQGOASQYEZSC-PBCQUBLHSA-N
XLogP2.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-ethyl-N-phenyloxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]oxolane-2-carboxamide
CID 120798364
N-(2,3-dimethylphenyl)-N-ethylthiane-4-carboxamide
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(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 120793696
(2R,5R)-5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide
CID 97050721
(2S,5R)-5-(aminomethyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793169
N-(2,3-dimethylphenyl)-N-ethyl-1-prop-2-enoylpiperidine-4-carboxamide
CID 154796659
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784065
(2S,5R)-5-(aminomethyl)-N-methyl-N-pyridin-3-yloxolane-2-carboxamide;dihydrochloride
CID 120800635
(2S,5R)-5-(aminomethyl)-N-[2-(diethylamino)-2-oxoethyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120784111

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride (CID 120788019) is (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride is CCN(C(=O)[C@@H]1CC[C@H](CN)O1)c1cccc(C)c1C.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride?
The InChIKey is UGAQGOASQYEZSC-PBCQUBLHSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-4-18(14-7-5-6-11(2)12(14)3)16(19)15-9-8-13(10-17)20-15;/h5-7,13,15H,4,8-10,17H2,1-3H3;1H/t13-,15+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(2,3-dimethylphenyl)-N-ethyloxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120788019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).