1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine

C13H20N4O2 — CID 81470097

IUPAC1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CC1N(C)C
InChIInChI=1S/C13H20N4O2/c1-9-7-16(8-13(9)15(2)3)11-4-10(14)5-12(6-11)17(18)19/h4-6,9,13H,7-8,14H2,1-3H3
InChIKeyTVJLIWXWQPAHSB-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.56
Rot. Bonds3

About 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine

1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81470097) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81470097
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CC1N(C)C
InChIInChI=1S/C13H20N4O2/c1-9-7-16(8-13(9)15(2)3)11-4-10(14)5-12(6-11)17(18)19/h4-6,9,13H,7-8,14H2,1-3H3
InChIKeyTVJLIWXWQPAHSB-UHFFFAOYSA-N
XLogP1.56
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
CID 113336395
1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
CID 80766964
1-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
3-(2-ethylmorpholin-4-yl)-5-nitroaniline
CID 80788603
3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
CID 80810846
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
[3-(2,6-dimethylthiomorpholin-4-yl)-5-nitrophenyl]hydrazine
CID 80912767
1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81465268
1-(4-amino-2-iodophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81464187
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81465341
1-[4-[(1R)-1-aminoethyl]phenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463769

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine (CID 81470097) is 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(c2cc(N)cc([N+](=O)[O-])c2)CC1N(C)C.
What is the InChIKey of 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is TVJLIWXWQPAHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-7-16(8-13(9)15(2)3)11-4-10(14)5-12(6-11)17(18)19/h4-6,9,13H,7-8,14H2,1-3H3.
What are the key properties of 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 264.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81470097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).