ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine

C13H20N2O3 — CID 144943436

IUPACethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
SMILESC=C(OC)C(N)Cc1ccc([N+](=O)[O-])cc1.CC
InChIInChI=1S/C11H14N2O3.C2H6/c1-8(16-2)11(12)7-9-3-5-10(6-4-9)13(14)15;1-2/h3-6,11H,1,7,12H2,2H3;1-2H3
InChIKeyIUXPPEASYNCBMF-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.65
Rot. Bonds5

About ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine

ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine (PubChem CID 144943436) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine.

Molecular Properties

Compound Nameethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
PubChem CID144943436
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nameethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine
SMILESC=C(OC)C(N)Cc1ccc([N+](=O)[O-])cc1.CC
InChIInChI=1S/C11H14N2O3.C2H6/c1-8(16-2)11(12)7-9-3-5-10(6-4-9)13(14)15;1-2/h3-6,11H,1,7,12H2,2H3;1-2H3
InChIKeyIUXPPEASYNCBMF-UHFFFAOYSA-N
XLogP2.65
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
2-amino-N-(2-methoxyethyl)-3-(4-nitrophenyl)propanamide;hydrochloride
CID 22491987
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine?
The IUPAC name of ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine (CID 144943436) is ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine.
What is the SMILES notation for ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine?
The canonical SMILES for ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine is C=C(OC)C(N)Cc1ccc([N+](=O)[O-])cc1.CC.
What is the InChIKey of ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine?
The InChIKey is IUXPPEASYNCBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.C2H6/c1-8(16-2)11(12)7-9-3-5-10(6-4-9)13(14)15;1-2/h3-6,11H,1,7,12H2,2H3;1-2H3.
What are the key properties of ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine?
ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine has a molecular weight of 252.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-1-(4-nitrophenyl)but-3-en-2-amine is sourced from PubChem (CID 144943436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).