(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol

C13H20N2O3 — CID 103922644

IUPAC(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
SMILESCC[C@H](CO)NC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-12(8-16)14-10(3)11-6-5-9(2)13(7-11)15(17)18/h5-7,10,12,14,16H,4,8H2,1-3H3/t10?,12-/m1/s1
InChIKeyOWSRVUJAROWMOW-TVKKRMFBSA-N
MW252.31 g/mol
LogP2.32
Rot. Bonds6

About (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol

(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol (PubChem CID 103922644) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
PubChem CID103922644
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol
SMILESCC[C@H](CO)NC(C)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-4-12(8-16)14-10(3)11-6-5-9(2)13(7-11)15(17)18/h5-7,10,12,14,16H,4,8H2,1-3H3/t10?,12-/m1/s1
InChIKeyOWSRVUJAROWMOW-TVKKRMFBSA-N
XLogP2.32
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentan-1-ol
CID 61245821
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
(2R)-2-[1-(3,4-dimethylphenyl)ethylamino]butan-1-ol
CID 103922500
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
CID 104980376
1-methoxy-N-[1-(4-methyl-3-nitrophenyl)ethyl]propan-2-amine
CID 43200931
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
CID 106344594
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
2-[1-(4-methyl-3-nitrophenyl)ethylamino]pentanoic acid
CID 65055608
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
(2R)-2-[1-(4-bromo-3-methylphenyl)ethylamino]butan-1-ol
CID 103949550
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol?
The IUPAC name of (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol (CID 103922644) is (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol is CC[C@H](CO)NC(C)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol?
The InChIKey is OWSRVUJAROWMOW-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-12(8-16)14-10(3)11-6-5-9(2)13(7-11)15(17)18/h5-7,10,12,14,16H,4,8H2,1-3H3/t10?,12-/m1/s1.
What are the key properties of (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol?
(2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 103922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).