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

C12H17ClN2O3 — CID 113243430

IUPAC3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)(CCO)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-12(2,5-6-16)14-8-9-7-10(15(17)18)3-4-11(9)13/h3-4,7,14,16H,5-6,8H2,1-2H3
InChIKeyOADSEXJTMUKYAV-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.50
Rot. Bonds6

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

3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 113243430) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
PubChem CID113243430
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
SMILESCC(C)(CCO)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-12(2,5-6-16)14-8-9-7-10(15(17)18)3-4-11(9)13/h3-4,7,14,16H,5-6,8H2,1-2H3
InChIKeyOADSEXJTMUKYAV-UHFFFAOYSA-N
XLogP2.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(2-chloro-4-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580443
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
2-(2-chloro-4-nitrophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 110002368
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol (CID 113243430) is 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol is CC(C)(CCO)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is OADSEXJTMUKYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-12(2,5-6-16)14-8-9-7-10(15(17)18)3-4-11(9)13/h3-4,7,14,16H,5-6,8H2,1-2H3.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol?
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 272.73 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 113243430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).