3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol

C11H15ClN2O4 — CID 66187647

IUPAC3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O4/c1-11(16,7-15)6-13-5-8-2-3-9(14(17)18)4-10(8)12/h2-4,13,15-16H,5-7H2,1H3
InChIKeyIDQKABXDVORITO-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.08
Rot. Bonds6

About 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol

3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol (PubChem CID 66187647) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
PubChem CID66187647
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O4/c1-11(16,7-15)6-13-5-8-2-3-9(14(17)18)4-10(8)12/h2-4,13,15-16H,5-7H2,1H3
InChIKeyIDQKABXDVORITO-UHFFFAOYSA-N
XLogP1.08
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.08
H-Bond Donors ≤ 53
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

2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
N-[(2-chloro-4-nitrophenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526561
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol (CID 66187647) is 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol?
The InChIKey is IDQKABXDVORITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-11(16,7-15)6-13-5-8-2-3-9(14(17)18)4-10(8)12/h2-4,13,15-16H,5-7H2,1H3.
What are the key properties of 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol?
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol has a molecular weight of 274.70 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66187647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).