3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol

C14H22N2O4 — CID 111448495

IUPAC3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC(C)C(C)CO
InChIInChI=1S/C14H22N2O4/c1-4-20-14-6-5-13(16(18)19)7-12(14)8-15-11(3)10(2)9-17/h5-7,10-11,15,17H,4,8-9H2,1-3H3
InChIKeySWUYAFUDGKOHFM-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.10
Rot. Bonds8

About 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol

3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 111448495) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
PubChem CID111448495
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC(C)C(C)CO
InChIInChI=1S/C14H22N2O4/c1-4-20-14-6-5-13(16(18)19)7-12(14)8-15-11(3)10(2)9-17/h5-7,10-11,15,17H,4,8-9H2,1-3H3
InChIKeySWUYAFUDGKOHFM-UHFFFAOYSA-N
XLogP2.10
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.10
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

(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 52858703
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol (CID 111448495) is 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol is CCOc1ccc([N+](=O)[O-])cc1CNC(C)C(C)CO.
What is the InChIKey of 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is SWUYAFUDGKOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-20-14-6-5-13(16(18)19)7-12(14)8-15-11(3)10(2)9-17/h5-7,10-11,15,17H,4,8-9H2,1-3H3.
What are the key properties of 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol?
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).