1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol

C17H19ClN2O4 — CID 119128676

IUPAC1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19ClN2O4/c1-17(2,21)11-19-10-12-3-6-14(7-4-12)24-16-8-5-13(18)9-15(16)20(22)23/h3-9,19,21H,10-11H2,1-2H3
InChIKeyUSQXFDZNJKSQKL-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.90
Rot. Bonds7

About 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol

1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol (PubChem CID 119128676) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol
PubChem CID119128676
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19ClN2O4/c1-17(2,21)11-19-10-12-3-6-14(7-4-12)24-16-8-5-13(18)9-15(16)20(22)23/h3-9,19,21H,10-11H2,1-2H3
InChIKeyUSQXFDZNJKSQKL-UHFFFAOYSA-N
XLogP3.90
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.90
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-[[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962812
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 112839439
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
[4-(4-chloro-2-nitrophenoxy)-3-methylphenyl]methanol
CID 62122577
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol (CID 119128676) is 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol is CC(C)(O)CNCc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol?
The InChIKey is USQXFDZNJKSQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-17(2,21)11-19-10-12-3-6-14(7-4-12)24-16-8-5-13(18)9-15(16)20(22)23/h3-9,19,21H,10-11H2,1-2H3.
What are the key properties of 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol?
1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol has a molecular weight of 350.80 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 119128676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).