2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol

C13H20N2O3 — CID 81344643

IUPAC2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
SMILESCC(C)C(C)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-9(2)10(3)14-8-13(16)11-4-6-12(7-5-11)15(17)18/h4-7,9-10,13-14,16H,8H2,1-3H3
InChIKeyUNHBSNXPVWWIHH-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.26
Rot. Bonds6

About 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol

2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol (PubChem CID 81344643) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
PubChem CID81344643
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
SMILESCC(C)C(C)NCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O3/c1-9(2)10(3)14-8-13(16)11-4-6-12(7-5-11)15(17)18/h4-7,9-10,13-14,16H,8H2,1-3H3
InChIKeyUNHBSNXPVWWIHH-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(4-nitrophenyl)ethanol
CID 115345080
1-(4-nitrophenyl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethanol
CID 115345078
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-nitrophenyl)-2-(1-pyridin-3-ylethylamino)ethanol
CID 78956198
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
1-(4-methoxyphenyl)-2-[4-(4-nitrophenyl)butan-2-ylamino]ethanol
CID 71751093
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol (CID 81344643) is 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol is CC(C)C(C)NCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol?
The InChIKey is UNHBSNXPVWWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)10(3)14-8-13(16)11-4-6-12(7-5-11)15(17)18/h4-7,9-10,13-14,16H,8H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol?
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 81344643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).