N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine

C12H16N2O2 — CID 174509699

IUPACN,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine
SMILESC=CC(C(c1ccccc1)[N+](=O)[O-])N(C)C
InChIInChI=1S/C12H16N2O2/c1-4-11(13(2)3)12(14(15)16)10-8-6-5-7-9-10/h4-9,11-12H,1H2,2-3H3
InChIKeyXNVYQUIFDSBKHL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.12
Rot. Bonds5

About N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine

N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine (PubChem CID 174509699) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine
PubChem CID174509699
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine
SMILESC=CC(C(c1ccccc1)[N+](=O)[O-])N(C)C
InChIInChI=1S/C12H16N2O2/c1-4-11(13(2)3)12(14(15)16)10-8-6-5-7-9-10/h4-9,11-12H,1H2,2-3H3
InChIKeyXNVYQUIFDSBKHL-UHFFFAOYSA-N
XLogP2.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine?
The IUPAC name of N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine (CID 174509699) is N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine.
What is the SMILES notation for N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine?
The canonical SMILES for N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine is C=CC(C(c1ccccc1)[N+](=O)[O-])N(C)C.
What is the InChIKey of N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine?
The InChIKey is XNVYQUIFDSBKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-4-11(13(2)3)12(14(15)16)10-8-6-5-7-9-10/h4-9,11-12H,1H2,2-3H3.
What are the key properties of N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine?
N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine has a molecular weight of 220.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine is sourced from PubChem (CID 174509699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).