1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride

C14H21ClN4O3 — CID 119632762

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
SMILESCN(CC(=O)N1CCCC1CN)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-16(12-6-2-3-7-13(12)18(20)21)10-14(19)17-8-4-5-11(17)9-15;/h2-3,6-7,11H,4-5,8-10,15H2,1H3;1H
InChIKeySSMZLOXBUJRLJP-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.40
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride (PubChem CID 119632762) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
PubChem CID119632762
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
SMILESCN(CC(=O)N1CCCC1CN)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20N4O3.ClH/c1-16(12-6-2-3-7-13(12)18(20)21)10-14(19)17-8-4-5-11(17)9-15;/h2-3,6-7,11H,4-5,8-10,15H2,1H3;1H
InChIKeySSMZLOXBUJRLJP-UHFFFAOYSA-N
XLogP1.40
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.40
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

1-[2-(aminomethyl)piperidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119467944
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride
CID 119637181
N-(2-amino-1-cyclopropylethyl)-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119615260
5-methyl-1-[2-(N-methyl-2-nitroanilino)acetyl]piperidine-3-carboxylic acid
CID 122118063
N-[1-(aminomethyl)cyclopentyl]-2-(N-methyl-2-nitroanilino)acetamide;hydrochloride
CID 119566647
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 63659673
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
N-methyl-2-(N-methyl-2-nitroanilino)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 71994872
N-(2-aminoethyl)-2-(N-methyl-2-nitroanilino)acetamide
CID 119383783
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride (CID 119632762) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride is CN(CC(=O)N1CCCC1CN)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
The InChIKey is SSMZLOXBUJRLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3.ClH/c1-16(12-6-2-3-7-13(12)18(20)21)10-14(19)17-8-4-5-11(17)9-15;/h2-3,6-7,11H,4-5,8-10,15H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(N-methyl-2-nitroanilino)ethanone;hydrochloride is sourced from PubChem (CID 119632762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).