1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol

C12H17ClN2O4 — CID 79493100

IUPAC1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O4/c1-14(7-11(16)8-19-2)6-9-5-10(13)3-4-12(9)15(17)18/h3-5,11,16H,6-8H2,1-2H3
InChIKeyVWTYWEGCCYJVIL-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.69
Rot. Bonds7

About 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol

1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol (PubChem CID 79493100) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
PubChem CID79493100
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O4/c1-14(7-11(16)8-19-2)6-9-5-10(13)3-4-12(9)15(17)18/h3-5,11,16H,6-8H2,1-2H3
InChIKeyVWTYWEGCCYJVIL-UHFFFAOYSA-N
XLogP1.69
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.69
H-Bond Donors ≤ 51
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

1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110880362
4-fluoro-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzamide
CID 62015149
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol (CID 79493100) is 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The InChIKey is VWTYWEGCCYJVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-14(7-11(16)8-19-2)6-9-5-10(13)3-4-12(9)15(17)18/h3-5,11,16H,6-8H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol has a molecular weight of 288.73 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 79493100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).