1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol

C12H17ClN2O4 — CID 62016553

IUPAC1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O4/c1-14(7-11(16)8-19-2)6-9-3-4-10(15(17)18)5-12(9)13/h3-5,11,16H,6-8H2,1-2H3
InChIKeyBGXLYSVLMYSYAE-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.69
Rot. Bonds7

About 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol

1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol (PubChem CID 62016553) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
PubChem CID62016553
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O4/c1-14(7-11(16)8-19-2)6-9-3-4-10(15(17)18)5-12(9)13/h3-5,11,16H,6-8H2,1-2H3
InChIKeyBGXLYSVLMYSYAE-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-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
1-methoxy-3-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-ol
CID 62016357
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide
CID 107200395
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219
1-[(4-chloro-3-methylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 75484188
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol (CID 62016553) is 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The InChIKey is BGXLYSVLMYSYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-14(7-11(16)8-19-2)6-9-3-4-10(15(17)18)5-12(9)13/h3-5,11,16H,6-8H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
1-[(2-chloro-4-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-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 62016553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).