N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine

C14H19N3O4 — CID 63886645

IUPACN-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNCC1(Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCCC1
InChIInChI=1S/C14H19N3O4/c15-9-14(3-1-2-4-14)16-10-7-12-13(21-6-5-20-12)8-11(10)17(18)19/h7-8,16H,1-6,9,15H2
InChIKeyJWBUXTVGSVZCLN-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.05
Rot. Bonds4

About N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine

N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 63886645) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID63886645
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNCC1(Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCCC1
InChIInChI=1S/C14H19N3O4/c15-9-14(3-1-2-4-14)16-10-7-12-13(21-6-5-20-12)8-11(10)17(18)19/h7-8,16H,1-6,9,15H2
InChIKeyJWBUXTVGSVZCLN-UHFFFAOYSA-N
XLogP2.05
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.05
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

N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103354120
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiourea
CID 169358518
1-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxamide
CID 171977633
N-[1-(aminomethyl)cyclopentyl]-5-methyl-4-nitropyridin-2-amine
CID 83271785
2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
CID 115306266
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
N-[1-(aminomethyl)cyclopentyl]-6-methyl-3-nitropyridin-2-amine
CID 81135916
5-hydroxy-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 79193845
N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide
CID 63889571
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]propane-1,2-diol
CID 168595545

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine (CID 63886645) is N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine is NCC1(Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is JWBUXTVGSVZCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c15-9-14(3-1-2-4-14)16-10-7-12-13(21-6-5-20-12)8-11(10)17(18)19/h7-8,16H,1-6,9,15H2.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 293.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 63886645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).