(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine

C17H18N2O4 — CID 823283

IUPAC(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H18N2O4/c1-12(17-11-22-15-4-2-3-5-16(15)23-17)18-10-13-6-8-14(9-7-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3/t12-,17-/m1/s1
InChIKeyAVLGWDQMJOYJQR-SJKOYZFVSA-N
MW314.34 g/mol
LogP2.91
Rot. Bonds5

About (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine

(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 823283) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID823283
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine
SMILESC[C@@H](NCc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C17H18N2O4/c1-12(17-11-22-15-4-2-3-5-16(15)23-17)18-10-13-6-8-14(9-7-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3/t12-,17-/m1/s1
InChIKeyAVLGWDQMJOYJQR-SJKOYZFVSA-N
XLogP2.91
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.91
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

bis(1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine);oxalic acid
CID 75365374
(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
CID 7350978
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378673
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylpropan-1-amine;hydrochloride
CID 44655769
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2853703
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(3-nitrophenyl)methanimine
CID 7182744

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine (CID 823283) is (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine is C[C@@H](NCc1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is AVLGWDQMJOYJQR-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(17-11-22-15-4-2-3-5-16(15)23-17)18-10-13-6-8-14(9-7-13)19(20)21/h2-9,12,17-18H,10-11H2,1H3/t12-,17-/m1/s1.
What are the key properties of (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine?
(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 314.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 823283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).