1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol

C13H17ClN2O4 — CID 107716495

IUPAC1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-13(17,7-15-9-5-6-9)8-20-12-10(14)3-2-4-11(12)16(18)19/h2-4,9,15,17H,5-8H2,1H3
InChIKeyWPEUYWHYJWEMBE-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.13
Rot. Bonds7

About 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol

1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol (PubChem CID 107716495) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
PubChem CID107716495
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
SMILESCC(O)(CNC1CC1)COc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-13(17,7-15-9-5-6-9)8-20-12-10(14)3-2-4-11(12)16(18)19/h2-4,9,15,17H,5-8H2,1H3
InChIKeyWPEUYWHYJWEMBE-UHFFFAOYSA-N
XLogP2.13
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.13
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'}

Analyze 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
1-(2-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66336227
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
1-(cyclopropylamino)-3-(2-fluoro-4-nitrophenoxy)-2-methylpropan-2-ol
CID 66336708
1-(3-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335627
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
1-(3-bromo-5-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 103588492
2-[3-(cyclopropylamino)-2-hydroxy-2-methylpropoxy]benzonitrile
CID 66335480

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol (CID 107716495) is 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol is CC(O)(CNC1CC1)COc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
The InChIKey is WPEUYWHYJWEMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-13(17,7-15-9-5-6-9)8-20-12-10(14)3-2-4-11(12)16(18)19/h2-4,9,15,17H,5-8H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol?
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol has a molecular weight of 300.74 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 107716495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).