1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol

C13H20N2O4 — CID 103906001

IUPAC1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
SMILESCOCC(O)CCNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-10(14-8-7-11(16)9-19-2)12-5-3-4-6-13(12)15(17)18/h3-6,10-11,14,16H,7-9H2,1-2H3
InChIKeyBEEGWLQJYJCMEH-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.64
Rot. Bonds8

About 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol

1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol (PubChem CID 103906001) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
PubChem CID103906001
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
SMILESCOCC(O)CCNC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-10(14-8-7-11(16)9-19-2)12-5-3-4-6-13(12)15(17)18/h3-6,10-11,14,16H,7-9H2,1-2H3
InChIKeyBEEGWLQJYJCMEH-UHFFFAOYSA-N
XLogP1.64
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
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-[1-(2-chlorophenyl)ethylamino]-1-methoxybutan-2-ol
CID 103906081
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890
1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103788038
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
N',N'-diethyl-N-[1-(2-nitrophenyl)ethyl]propane-1,3-diamine
CID 43147574
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-ethyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 43566906
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 104860613

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol (CID 103906001) is 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol is COCC(O)CCNC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol?
The InChIKey is BEEGWLQJYJCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(14-8-7-11(16)9-19-2)12-5-3-4-6-13(12)15(17)18/h3-6,10-11,14,16H,7-9H2,1-2H3.
What are the key properties of 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol?
1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol is sourced from PubChem (CID 103906001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).