[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C19H20ClN3O4 — CID 119651110

IUPAC[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClN3O4/c1-21-12-15-3-2-10-22(15)19(24)13-4-7-16(8-5-13)27-18-9-6-14(20)11-17(18)23(25)26/h4-9,11,15,21H,2-3,10,12H2,1H3
InChIKeyLEZJSWBKZAWDEG-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.86
Rot. Bonds6

About [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone

[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119651110) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119651110
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20ClN3O4/c1-21-12-15-3-2-10-22(15)19(24)13-4-7-16(8-5-13)27-18-9-6-14(20)11-17(18)23(25)26/h4-9,11,15,21H,2-3,10,12H2,1H3
InChIKeyLEZJSWBKZAWDEG-UHFFFAOYSA-N
XLogP3.86
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.86
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

[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
[1-[4-(4-chloro-2-nitrophenoxy)benzoyl]piperidin-4-yl]-phenylmethanone
CID 26081198
[4-(4-chlorophenoxy)-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 2743488
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119651110) is [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LEZJSWBKZAWDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-21-12-15-3-2-10-22(15)19(24)13-4-7-16(8-5-13)27-18-9-6-14(20)11-17(18)23(25)26/h4-9,11,15,21H,2-3,10,12H2,1H3.
What are the key properties of [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 389.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119651110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).