3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol

C12H17ClN2O3 — CID 113484804

IUPAC3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-8(7-16)9(2)14-6-10-11(13)4-3-5-12(10)15(17)18/h3-5,8-9,14,16H,6-7H2,1-2H3
InChIKeyRBAZAMSJUSLGDM-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.35
Rot. Bonds6

About 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol

3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol (PubChem CID 113484804) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
PubChem CID113484804
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-8(7-16)9(2)14-6-10-11(13)4-3-5-12(10)15(17)18/h3-5,8-9,14,16H,6-7H2,1-2H3
InChIKeyRBAZAMSJUSLGDM-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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

4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 63747177
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
3-[(2-chloro-6-nitrophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104953060
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049187
N-[(2-chloro-6-nitrophenyl)methyl]pent-4-en-2-amine
CID 113466505
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 63747162

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol (CID 113484804) is 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol?
The InChIKey is RBAZAMSJUSLGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-8(7-16)9(2)14-6-10-11(13)4-3-5-12(10)15(17)18/h3-5,8-9,14,16H,6-7H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol?
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol has a molecular weight of 272.73 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 113484804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).