N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine

C16H24N2O4 — CID 46594830

IUPACN,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
SMILESCC(N(C)Cc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)(C)C
InChIInChI=1S/C16H24N2O4/c1-11(16(2,3)4)17(5)8-12-6-14(18(19)20)7-13-9-21-10-22-15(12)13/h6-7,11H,8-10H2,1-5H3
InChIKeyNZKSPXGRMGXHPO-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.33
Rot. Bonds4

About N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine

N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine (PubChem CID 46594830) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
PubChem CID46594830
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
SMILESCC(N(C)Cc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)(C)C
InChIInChI=1S/C16H24N2O4/c1-11(16(2,3)4)17(5)8-12-6-14(18(19)20)7-13-9-21-10-22-15(12)13/h6-7,11H,8-10H2,1-5H3
InChIKeyNZKSPXGRMGXHPO-UHFFFAOYSA-N
XLogP3.33
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.33
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

N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 36676091
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2105463
8-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7919197
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324466

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine?
The IUPAC name of N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine (CID 46594830) is N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine is CC(N(C)Cc1cc([N+](=O)[O-])cc2c1OCOC2)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine?
The InChIKey is NZKSPXGRMGXHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(16(2,3)4)17(5)8-12-6-14(18(19)20)7-13-9-21-10-22-15(12)13/h6-7,11H,8-10H2,1-5H3.
What are the key properties of N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine?
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine has a molecular weight of 308.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine is sourced from PubChem (CID 46594830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).