1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride

C18H30Cl2N2O2 — CID 17213871

IUPAC1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride
SMILESC=CCOc1ccc(CNCC2CCCN2CC)cc1OC.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-4-11-22-17-9-8-15(12-18(17)21-3)13-19-14-16-7-6-10-20(16)5-2;;/h4,8-9,12,16,19H,1,5-7,10-11,13-14H2,2-3H3;2*1H
InChIKeyCQYISRFPNVULMI-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.68
Rot. Bonds9

About 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride

1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride (PubChem CID 17213871) has the molecular formula C18H30Cl2N2O2 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride
PubChem CID17213871
Molecular FormulaC18H30Cl2N2O2
Molecular Weight377.36 g/mol
Exact Mass376.17
IUPAC Name1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride
SMILESC=CCOc1ccc(CNCC2CCCN2CC)cc1OC.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-4-11-22-17-9-8-15(12-18(17)21-3)13-19-14-16-7-6-10-20(16)5-2;;/h4,8-9,12,16,19H,1,5-7,10-11,13-14H2,2-3H3;2*1H
InChIKeyCQYISRFPNVULMI-UHFFFAOYSA-N
XLogP3.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-methoxy-4-propoxyphenyl)methyl]methanamine
CID 29241785
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
1-(1-ethylpyrrolidin-2-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 17213676
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 51627790
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
1-(1-ethylpyrrolidin-2-yl)-N-[(4-methoxy-3-nitrophenyl)methyl]methanamine
CID 43096827
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241418
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986428
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
CID 4721038

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride?
The IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride (CID 17213871) is 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride.
What is the SMILES notation for 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride?
The canonical SMILES for 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride is C=CCOc1ccc(CNCC2CCCN2CC)cc1OC.Cl.Cl.
What is the InChIKey of 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride?
The InChIKey is CQYISRFPNVULMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.2ClH/c1-4-11-22-17-9-8-15(12-18(17)21-3)13-19-14-16-7-6-10-20(16)5-2;;/h4,8-9,12,16,19H,1,5-7,10-11,13-14H2,2-3H3;2*1H.
What are the key properties of 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride?
1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride has a molecular weight of 377.36 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride is sourced from PubChem (CID 17213871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).