3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine

C13H17N3O4 — CID 107425897

IUPAC3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
SMILESCC1(Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCNC1
InChIInChI=1S/C13H17N3O4/c1-13(2-3-14-8-13)15-9-6-11-12(20-5-4-19-11)7-10(9)16(17)18/h6-7,14-15H,2-5,8H2,1H3
InChIKeyLTUUTDMYCLHDFX-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.53
Rot. Bonds3

About 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine

3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine (PubChem CID 107425897) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
PubChem CID107425897
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
SMILESCC1(Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCNC1
InChIInChI=1S/C13H17N3O4/c1-13(2-3-14-8-13)15-9-6-11-12(20-5-4-19-11)7-10(9)16(17)18/h6-7,14-15H,2-5,8H2,1H3
InChIKeyLTUUTDMYCLHDFX-UHFFFAOYSA-N
XLogP1.53
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269
3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 107425287
4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 107425889
N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63886645
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
1-methyl-N-(3-methylpyrrolidin-3-yl)-4-nitropyrazol-3-amine
CID 107425249
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
N-(5-methoxy-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114697146
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114694589
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103354120
4,5-dimethyl-N-(3-methylpyrrolidin-3-yl)-2-nitrobenzenesulfonamide
CID 107423141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine?
The IUPAC name of 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine (CID 107425897) is 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine.
What is the SMILES notation for 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine?
The canonical SMILES for 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine is CC1(Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCNC1.
What is the InChIKey of 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine?
The InChIKey is LTUUTDMYCLHDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2-3-14-8-13)15-9-6-11-12(20-5-4-19-11)7-10(9)16(17)18/h6-7,14-15H,2-5,8H2,1H3.
What are the key properties of 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine?
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine has a molecular weight of 279.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine is sourced from PubChem (CID 107425897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).