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

C22H28N2O4 — CID 46677462

IUPAC2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine
SMILESCCCc1ccc(C(NCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-4-5-16-6-8-17(9-7-16)21(15(2)3)23-12-18-10-20(24(25)26)11-19-13-27-14-28-22(18)19/h6-11,15,21,23H,4-5,12-14H2,1-3H3
InChIKeyHMEWJNVKFZTGQK-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.90
Rot. Bonds8

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

2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine (PubChem CID 46677462) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine
PubChem CID46677462
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine
SMILESCCCc1ccc(C(NCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1
InChIInChI=1S/C22H28N2O4/c1-4-5-16-6-8-17(9-7-16)21(15(2)3)23-12-18-10-20(24(25)26)11-19-13-27-14-28-22(18)19/h6-11,15,21,23H,4-5,12-14H2,1-3H3
InChIKeyHMEWJNVKFZTGQK-UHFFFAOYSA-N
XLogP4.90
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
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

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616
N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
CID 16595049
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776032
(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 7639986
(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2105463
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine?
The IUPAC name of 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine (CID 46677462) is 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine.
What is the SMILES notation for 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine?
The canonical SMILES for 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine is CCCc1ccc(C(NCc2cc([N+](=O)[O-])cc3c2OCOC3)C(C)C)cc1.
What is the InChIKey of 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine?
The InChIKey is HMEWJNVKFZTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-5-16-6-8-17(9-7-16)21(15(2)3)23-12-18-10-20(24(25)26)11-19-13-27-14-28-22(18)19/h6-11,15,21,23H,4-5,12-14H2,1-3H3.
What are the key properties of 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine?
2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine has a molecular weight of 384.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-(4-propylphenyl)propan-1-amine is sourced from PubChem (CID 46677462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).