(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine

C13H20N2O4 — CID 171213477

IUPAC(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
SMILESCCC(C)[C@@H](N)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-5-8(2)13(14)9-6-11(18-3)12(19-4)7-10(9)15(16)17/h6-8,13H,5,14H2,1-4H3/t8?,13-/m1/s1
InChIKeyOAFWNFWCRLLANS-AZMWARKLSA-N
MW268.31 g/mol
LogP2.66
Rot. Bonds6

About (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine

(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine (PubChem CID 171213477) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
PubChem CID171213477
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
SMILESCCC(C)[C@@H](N)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-5-8(2)13(14)9-6-11(18-3)12(19-4)7-10(9)15(16)17/h6-8,13H,5,14H2,1-4H3/t8?,13-/m1/s1
InChIKeyOAFWNFWCRLLANS-AZMWARKLSA-N
XLogP2.66
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.66
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-amine
CID 83007806
1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
CID 83007945
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine?
The IUPAC name of (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine (CID 171213477) is (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine?
The canonical SMILES for (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine is CCC(C)[C@@H](N)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine?
The InChIKey is OAFWNFWCRLLANS-AZMWARKLSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-5-8(2)13(14)9-6-11(18-3)12(19-4)7-10(9)15(16)17/h6-8,13H,5,14H2,1-4H3/t8?,13-/m1/s1.
What are the key properties of (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine?
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine has a molecular weight of 268.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine is sourced from PubChem (CID 171213477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).