N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine

C12H16N2O3 — CID 55017611

IUPACN,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O3/c1-13(2)9-10-17-12-5-3-11(4-6-12)7-8-14(15)16/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyADXDEZOAKAJPDM-BQYQJAHWSA-N
MW236.27 g/mol
LogP1.87
Rot. Bonds6

About N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine (PubChem CID 55017611) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
PubChem CID55017611
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O3/c1-13(2)9-10-17-12-5-3-11(4-6-12)7-8-14(15)16/h3-8H,9-10H2,1-2H3/b8-7+
InChIKeyADXDEZOAKAJPDM-BQYQJAHWSA-N
XLogP1.87
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-nitroethenyl)-4-[2-[2-[2-[4-(2-nitroethenyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 123651558
(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-en-1-amine
CID 63968014
2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine
CID 79334607
1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene
CID 2716784
(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-en-2-ol
CID 113360091
4-[4-[2-(dimethylamino)ethoxy]phenyl]but-3-enamide
CID 170798811
N,N-dimethyl-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]phenoxy]propan-1-amine
CID 118960630
N,N-dimethyl-2-[4-[2-(4-nitrophenyl)but-1-enyl]phenoxy]ethanamine
CID 155387299
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
N,N-dimethyl-3-[4-[(Z)-prop-1-enyl]phenoxy]propan-1-amine
CID 143260557
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
1-methyl-3-[[4-[(E)-2-nitroethenyl]phenoxy]methyl]benzene
CID 974554

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine (CID 55017611) is N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine is CN(C)CCOc1ccc(/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine?
The InChIKey is ADXDEZOAKAJPDM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13(2)9-10-17-12-5-3-11(4-6-12)7-8-14(15)16/h3-8H,9-10H2,1-2H3/b8-7+.
What are the key properties of N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine has a molecular weight of 236.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[(E)-2-nitroethenyl]phenoxy]ethanamine is sourced from PubChem (CID 55017611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).