3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine

C12H14N2O3 — CID 164563651

IUPAC3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine
SMILESCOc1ccc(C#CCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-13(2)8-4-5-10-6-7-12(17-3)11(9-10)14(15)16/h6-7,9H,8H2,1-3H3
InChIKeyOGPNVANKGWIJIL-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.52
Rot. Bonds3

About 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine

3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine (PubChem CID 164563651) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine
PubChem CID164563651
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine
SMILESCOc1ccc(C#CCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-13(2)8-4-5-10-6-7-12(17-3)11(9-10)14(15)16/h6-7,9H,8H2,1-3H3
InChIKeyOGPNVANKGWIJIL-UHFFFAOYSA-N
XLogP1.52
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N,N-dimethyl-3-(5-methyl-2-nitrophenyl)prop-2-yn-1-amine
CID 58478624
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene
CID 91033121
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 166073909
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine (CID 164563651) is 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine is COc1ccc(C#CCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is OGPNVANKGWIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13(2)8-4-5-10-6-7-12(17-3)11(9-10)14(15)16/h6-7,9H,8H2,1-3H3.
What are the key properties of 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine?
3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 234.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 164563651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).