6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

C14H17N3O4 — CID 114694589

IUPAC6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCC1=CCNCC1)OCCO2
InChIInChI=1S/C14H17N3O4/c18-17(19)12-8-14-13(20-5-6-21-14)7-11(12)16-9-10-1-3-15-4-2-10/h1,7-8,15-16H,2-6,9H2
InChIKeyKAGWEJJEJOMKEW-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.70
Rot. Bonds4

About 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 114694589) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID114694589
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCC1=CCNCC1)OCCO2
InChIInChI=1S/C14H17N3O4/c18-17(19)12-8-14-13(20-5-6-21-14)7-11(12)16-9-10-1-3-15-4-2-10/h1,7-8,15-16H,2-6,9H2
InChIKeyKAGWEJJEJOMKEW-UHFFFAOYSA-N
XLogP1.70
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.70
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': 'isolated_alkene', '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

N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
CID 107260545
6-nitro-N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114794496
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103354120
2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
CID 115306266
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 114694104
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
CID 107489470
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 114694589) is 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is O=[N+]([O-])c1cc2c(cc1NCC1=CCNCC1)OCCO2.
What is the InChIKey of 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is KAGWEJJEJOMKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-17(19)12-8-14-13(20-5-6-21-14)7-11(12)16-9-10-1-3-15-4-2-10/h1,7-8,15-16H,2-6,9H2.
What are the key properties of 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 291.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 114694589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).