3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine

C12H18N2O4 — CID 83007806

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
SMILESCOc1cc(C(C)C(C)N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H18N2O4/c1-7(8(2)13)9-5-11(17-3)12(18-4)6-10(9)14(15)16/h5-8H,13H2,1-4H3
InChIKeyXREQSIYCGYIHFH-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.06
Rot. Bonds5

About 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine

3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine (PubChem CID 83007806) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
PubChem CID83007806
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
SMILESCOc1cc(C(C)C(C)N)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H18N2O4/c1-7(8(2)13)9-5-11(17-3)12(18-4)6-10(9)14(15)16/h5-8H,13H2,1-4H3
InChIKeyXREQSIYCGYIHFH-UHFFFAOYSA-N
XLogP2.06
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311935
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924
3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine (CID 83007806) is 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine is COc1cc(C(C)C(C)N)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine?
The InChIKey is XREQSIYCGYIHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(8(2)13)9-5-11(17-3)12(18-4)6-10(9)14(15)16/h5-8H,13H2,1-4H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine?
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine has a molecular weight of 254.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine is sourced from PubChem (CID 83007806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).