N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine

C15H20N2O4 — CID 51074281

IUPACN-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
SMILESCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CCCC1
InChIInChI=1S/C15H20N2O4/c1-16(13-4-2-3-5-13)8-11-6-14(17(18)19)7-12-9-20-10-21-15(11)12/h6-7,13H,2-5,8-10H2,1H3
InChIKeyPLGCIRLBLMXGGX-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.84
Rot. Bonds4

About N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine

N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine (PubChem CID 51074281) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine.

Molecular Properties

Compound NameN-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
PubChem CID51074281
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC NameN-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
SMILESCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CCCC1
InChIInChI=1S/C15H20N2O4/c1-16(13-4-2-3-5-13)8-11-6-14(17(18)19)7-12-9-20-10-21-15(11)12/h6-7,13H,2-5,8-10H2,1H3
InChIKeyPLGCIRLBLMXGGX-UHFFFAOYSA-N
XLogP2.84
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 36676091
N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 87014654
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
8-[[methyl-(3-methylcyclohexyl)amino]methyl]-4H-1,3-benzodioxin-6-amine
CID 61443700
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 86906152
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine?
The IUPAC name of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine (CID 51074281) is N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine.
What is the SMILES notation for N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine?
The canonical SMILES for N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine is CN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CCCC1.
What is the InChIKey of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine?
The InChIKey is PLGCIRLBLMXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16(13-4-2-3-5-13)8-11-6-14(17(18)19)7-12-9-20-10-21-15(11)12/h6-7,13H,2-5,8-10H2,1H3.
What are the key properties of N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine?
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine has a molecular weight of 292.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine is sourced from PubChem (CID 51074281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).