[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride

C15H22ClN3O4 — CID 120804184

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
SMILESCCOc1ccc(C(=O)N2CCC(C)(CN)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-3-22-13-5-4-11(8-12(13)18(20)21)14(19)17-7-6-15(2,9-16)10-17;/h4-5,8H,3,6-7,9-10,16H2,1-2H3;1H
InChIKeySRDFVIYQLYYEEP-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.23
Rot. Bonds5

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride (PubChem CID 120804184) has the molecular formula C15H22ClN3O4 and a molecular weight of 343.81 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
PubChem CID120804184
Molecular FormulaC15H22ClN3O4
Molecular Weight343.81 g/mol
Exact Mass343.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
SMILESCCOc1ccc(C(=O)N2CCC(C)(CN)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O4.ClH/c1-3-22-13-5-4-11(8-12(13)18(20)21)14(19)17-7-6-15(2,9-16)10-17;/h4-5,8H,3,6-7,9-10,16H2,1-2H3;1H
InChIKeySRDFVIYQLYYEEP-UHFFFAOYSA-N
XLogP2.23
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120809562
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120805838
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 120808564
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 120809856
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 120806662
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226700
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride (CID 120804184) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride is CCOc1ccc(C(=O)N2CCC(C)(CN)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is SRDFVIYQLYYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4.ClH/c1-3-22-13-5-4-11(8-12(13)18(20)21)14(19)17-7-6-15(2,9-16)10-17;/h4-5,8H,3,6-7,9-10,16H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 343.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120804184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).