1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine

C13H18ClN3O2 — CID 63164290

IUPAC1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2CCl)C1
InChIInChI=1S/C13H18ClN3O2/c1-15(2)12-5-6-16(9-12)13-4-3-11(17(18)19)7-10(13)8-14/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyBUOOGVIFJOCFLP-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine

1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 63164290) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID63164290
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)C1CCN(c2ccc([N+](=O)[O-])cc2CCl)C1
InChIInChI=1S/C13H18ClN3O2/c1-15(2)12-5-6-16(9-12)13-4-3-11(17(18)19)7-10(13)8-14/h3-4,7,12H,5-6,8-9H2,1-2H3
InChIKeyBUOOGVIFJOCFLP-UHFFFAOYSA-N
XLogP2.47
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.47
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': 'alkyl_halide', '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

N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68976816
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine (CID 63164290) is 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine is CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BUOOGVIFJOCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-15(2)12-5-6-16(9-12)13-4-3-11(17(18)19)7-10(13)8-14/h3-4,7,12H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 283.76 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 63164290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).