N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine

C13H20N4O2 — CID 80831522

IUPACN,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
SMILESCNc1cc(N2CCC(N(C)C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O2/c1-14-10-6-12(8-13(7-10)17(18)19)16-5-4-11(9-16)15(2)3/h6-8,11,14H,4-5,9H2,1-3H3
InChIKeyBPTNMVLANXBCFR-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.78
Rot. Bonds4

About N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine

N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine (PubChem CID 80831522) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
PubChem CID80831522
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine
SMILESCNc1cc(N2CCC(N(C)C)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O2/c1-14-10-6-12(8-13(7-10)17(18)19)16-5-4-11(9-16)15(2)3/h6-8,11,14H,4-5,9H2,1-3H3
InChIKeyBPTNMVLANXBCFR-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

[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
3-(2,6-dimethylmorpholin-4-yl)-N-methyl-5-nitroaniline
CID 80763894
N-methyl-3-(2-methylpyrrolidin-1-yl)-5-nitroaniline
CID 80790491
[3-nitro-5-(3-propan-2-ylpyrrolidin-1-yl)phenyl]hydrazine
CID 113419535
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
N-methyl-3-nitro-5-(2-propan-2-ylpyrrolidin-1-yl)aniline
CID 80855819
1-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-5-one
CID 80831405
N,N-dimethyl-1-[3-(methylamino)-2-nitrophenyl]pyrrolidin-3-amine
CID 80828406
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine (CID 80831522) is N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine is CNc1cc(N2CCC(N(C)C)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine?
The InChIKey is BPTNMVLANXBCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-14-10-6-12(8-13(7-10)17(18)19)16-5-4-11(9-16)15(2)3/h6-8,11,14H,4-5,9H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[3-(methylamino)-5-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)-5-nitrophenyl]pyrrolidin-3-amine is sourced from PubChem (CID 80831522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).