1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride

C14H19Cl2N3O4 — CID 119634609

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C14H18ClN3O4.ClH/c1-9(14(19)17-6-2-3-11(17)8-16)22-13-5-4-10(15)7-12(13)18(20)21;/h4-5,7,9,11H,2-3,6,8,16H2,1H3;1H
InChIKeyJPPFAYXQCCJXSN-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride (PubChem CID 119634609) has the molecular formula C14H19Cl2N3O4 and a molecular weight of 364.23 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
PubChem CID119634609
Molecular FormulaC14H19Cl2N3O4
Molecular Weight364.23 g/mol
Exact Mass363.08
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C14H18ClN3O4.ClH/c1-9(14(19)17-6-2-3-11(17)8-16)22-13-5-4-10(15)7-12(13)18(20)21;/h4-5,7,9,11H,2-3,6,8,16H2,1H3;1H
InChIKeyJPPFAYXQCCJXSN-UHFFFAOYSA-N
XLogP2.39
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.39
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-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119487218
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119466707
1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119381749
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
2-(4-chloro-2-nitrophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119648306
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 120819985
2-(4-chloro-2-nitrophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119639364
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119634031
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride (CID 119634609) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride is CC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride?
The InChIKey is JPPFAYXQCCJXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4.ClH/c1-9(14(19)17-6-2-3-11(17)8-16)22-13-5-4-10(15)7-12(13)18(20)21;/h4-5,7,9,11H,2-3,6,8,16H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride has a molecular weight of 364.23 g/mol, XLogP of 2.39, 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-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).