(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine

C19H20N2O4 — CID 36676091

IUPAC(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCc2ccccc21
InChIInChI=1S/C19H20N2O4/c1-20(18-7-6-13-4-2-3-5-17(13)18)10-14-8-16(21(22)23)9-15-11-24-12-25-19(14)15/h2-5,8-9,18H,6-7,10-12H2,1H3/t18-/m0/s1
InChIKeyYREOGOHGCDNAAS-SFHVURJKSA-N
MW340.38 g/mol
LogP3.58
Rot. Bonds4

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

(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 36676091) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID36676091
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCc2ccccc21
InChIInChI=1S/C19H20N2O4/c1-20(18-7-6-13-4-2-3-5-17(13)18)10-14-8-16(21(22)23)9-15-11-24-12-25-19(14)15/h2-5,8-9,18H,6-7,10-12H2,1H3/t18-/m0/s1
InChIKeyYREOGOHGCDNAAS-SFHVURJKSA-N
XLogP3.58
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.58
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,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
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
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 87014654
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
CID 82976717
N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
CID 8555182
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 36676091) is (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine is CN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)[C@H]1CCc2ccccc21.
What is the InChIKey of (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is YREOGOHGCDNAAS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-20(18-7-6-13-4-2-3-5-17(13)18)10-14-8-16(21(22)23)9-15-11-24-12-25-19(14)15/h2-5,8-9,18H,6-7,10-12H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
(1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 340.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 36676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).