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

C12H18N2O4 — CID 112720882

IUPAC4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1CCC(C)N
InChIInChI=1S/C12H18N2O4/c1-8(13)4-5-9-6-10(14(15)16)12(18-3)7-11(9)17-2/h6-8H,4-5,13H2,1-3H3
InChIKeySFDVKCLQBNVQJX-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.89
Rot. Bonds6

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

4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine (PubChem CID 112720882) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine
PubChem CID112720882
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1CCC(C)N
InChIInChI=1S/C12H18N2O4/c1-8(13)4-5-9-6-10(14(15)16)12(18-3)7-11(9)17-2/h6-8H,4-5,13H2,1-3H3
InChIKeySFDVKCLQBNVQJX-UHFFFAOYSA-N
XLogP1.89
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.89
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

4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
(2R)-1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-amine
CID 164786257
4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine
CID 112720244
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
5-(2-aminopropyl)-2-methoxy-4-nitrophenol
CID 170864461
(2R)-4-(5-bromo-2-methoxyphenyl)butan-2-amine
CID 94231283
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
4-(4-ethyl-3-methoxyphenyl)butan-2-amine
CID 118279101

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine?
The IUPAC name of 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine (CID 112720882) is 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine.
What is the SMILES notation for 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine?
The canonical SMILES for 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine is COc1cc(OC)c([N+](=O)[O-])cc1CCC(C)N.
What is the InChIKey of 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine?
The InChIKey is SFDVKCLQBNVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(13)4-5-9-6-10(14(15)16)12(18-3)7-11(9)17-2/h6-8H,4-5,13H2,1-3H3.
What are the key properties of 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine?
4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine has a molecular weight of 254.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine is sourced from PubChem (CID 112720882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).