N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine

C12H16ClN3O2 — CID 81466441

IUPACN-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CN1C
InChIInChI=1S/C12H16ClN3O2/c1-8-5-10(7-15(8)2)14-9-3-4-11(13)12(6-9)16(17)18/h3-4,6,8,10,14H,5,7H2,1-2H3
InChIKeyJDNKMULCNUZMFD-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.75
Rot. Bonds3

About N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine

N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine (PubChem CID 81466441) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
PubChem CID81466441
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CN1C
InChIInChI=1S/C12H16ClN3O2/c1-8-5-10(7-15(8)2)14-9-3-4-11(13)12(6-9)16(17)18/h3-4,6,8,10,14H,5,7H2,1-2H3
InChIKeyJDNKMULCNUZMFD-UHFFFAOYSA-N
XLogP2.75
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460
N-(3-chlorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466507
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(4-fluoro-2-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81465828
3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261
N-(3-bromo-4-nitrophenyl)-1,2,5-trimethylpiperidin-4-amine
CID 82865025
N-(4-ethyl-3-nitrophenyl)-1,2,5-trimethylpiperidin-4-amine
CID 43733213
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
1,5-dimethyl-N-(2,4,6-trichlorophenyl)pyrrolidin-3-amine
CID 81466036
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
CID 79956564
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499
N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785748

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine (CID 81466441) is N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine is CC1CC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CN1C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
The InChIKey is JDNKMULCNUZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-5-10(7-15(8)2)14-9-3-4-11(13)12(6-9)16(17)18/h3-4,6,8,10,14H,5,7H2,1-2H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine?
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine has a molecular weight of 269.73 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 81466441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).