N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine

C13H20N4O2 — CID 80828406

IUPACN,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
SMILESCNc1cccc(N2CCC(N(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2/c1-14-11-5-4-6-12(13(11)17(18)19)16-8-7-10(9-16)15(2)3/h4-6,10,14H,7-9H2,1-3H3
InChIKeyVFNBVXKEUFUMDC-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.78
Rot. Bonds4

About N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine

N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine (PubChem CID 80828406) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
PubChem CID80828406
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
SMILESCNc1cccc(N2CCC(N(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O2/c1-14-11-5-4-6-12(13(11)17(18)19)16-8-7-10(9-16)15(2)3/h4-6,10,14H,7-9H2,1-3H3
InChIKeyVFNBVXKEUFUMDC-UHFFFAOYSA-N
XLogP1.78
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.78
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

N-methyl-2-nitro-3-thiomorpholin-4-ylaniline
CID 80764698
3-(3,5-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80767775
3-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-2-nitroaniline
CID 103541919
[3-(3-methylpyrrolidin-1-yl)-2-nitrophenyl]hydrazine
CID 80898807
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(3-hydrazinyl-2-nitrophenyl)pyrrolidin-3-ol
CID 80919019
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448
3-(2,3-dimethylpiperidin-1-yl)-N-methyl-2-nitroaniline
CID 80822303
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
[3-(3-methylpiperidin-1-yl)-2-nitrophenyl]hydrazine
CID 80927463
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine (CID 80828406) is N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine is CNc1cccc(N2CCC(N(C)C)C2)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine?
The InChIKey is VFNBVXKEUFUMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-14-11-5-4-6-12(13(11)17(18)19)16-8-7-10(9-16)15(2)3/h4-6,10,14H,7-9H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine has a molecular weight of 264.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine is sourced from PubChem (CID 80828406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).