2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride

C14H23ClN2O3 — CID 2900200

IUPAC2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCC(C)N(CC(O)c1cccc([N+](=O)[O-])c1)C(C)C.Cl
InChIInChI=1S/C14H22N2O3.ClH/c1-10(2)15(11(3)4)9-14(17)12-6-5-7-13(8-12)16(18)19;/h5-8,10-11,14,17H,9H2,1-4H3;1H
InChIKeyUHOQRSXQMRYONC-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.17
Rot. Bonds6

About 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride

2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride (PubChem CID 2900200) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
PubChem CID2900200
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Name2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCC(C)N(CC(O)c1cccc([N+](=O)[O-])c1)C(C)C.Cl
InChIInChI=1S/C14H22N2O3.ClH/c1-10(2)15(11(3)4)9-14(17)12-6-5-7-13(8-12)16(18)19;/h5-8,10-11,14,17H,9H2,1-4H3;1H
InChIKeyUHOQRSXQMRYONC-UHFFFAOYSA-N
XLogP3.17
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
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

3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 3076581
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The IUPAC name of 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride (CID 2900200) is 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride is CC(C)N(CC(O)c1cccc([N+](=O)[O-])c1)C(C)C.Cl.
What is the InChIKey of 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The InChIKey is UHOQRSXQMRYONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.ClH/c1-10(2)15(11(3)4)9-14(17)12-6-5-7-13(8-12)16(18)19;/h5-8,10-11,14,17H,9H2,1-4H3;1H.
What are the key properties of 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride?
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride has a molecular weight of 302.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride is sourced from PubChem (CID 2900200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).