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'}

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Related Compounds

(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
[(3R,4R)-4-nitrohept-1-en-3-yl]benzene
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diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
CID 101497480
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
2-nitro-2-phenylethanethial
CID 91200001
triethyl-[(1S)-1-phenylprop-2-enyl]silane
CID 134981282
2-amino-3-nitro-3-phenylpropanoic acid
CID 10954802
1-methyl-4-[1-(4-methylphenyl)sulfanyl-2-nitro-2-phenylethyl]sulfanylbenzene
CID 15500591
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
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nitric acid;1-phenylethanol
CID 67855225
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333

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).