N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine

C15H21Cl2N3O2 — CID 133484696

IUPACN-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H21Cl2N3O2/c1-3-18(4-2)9-11-5-6-19(10-11)15-13(16)7-12(20(21)22)8-14(15)17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyPHQWXUVEQZJKOZ-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.07
Rot. Bonds6

About N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine

N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine (PubChem CID 133484696) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
PubChem CID133484696
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC NameN-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C15H21Cl2N3O2/c1-3-18(4-2)9-11-5-6-19(10-11)15-13(16)7-12(20(21)22)8-14(15)17/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyPHQWXUVEQZJKOZ-UHFFFAOYSA-N
XLogP4.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 133454657
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
1-(2,6-dichloro-4-nitrophenyl)-3-imidazol-1-yl-4-methylpiperidine
CID 133491389
[(3S)-3-(diethylaminomethyl)pyrrolidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 96517727
[4-(2,6-dichloro-4-nitrophenyl)morpholin-2-yl]methanol
CID 104917843
(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
CID 100804852
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine (CID 133484696) is N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine is CCN(CC)CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine?
The InChIKey is PHQWXUVEQZJKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-3-18(4-2)9-11-5-6-19(10-11)15-13(16)7-12(20(21)22)8-14(15)17/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine?
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine has a molecular weight of 346.26 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 133484696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).