5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol

C13H19ClN2O3 — CID 106160035

IUPAC5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(9-17)4-3-7-15-8-11-12(14)5-2-6-13(11)16(18)19/h2,5-6,10,15,17H,3-4,7-9H2,1H3
InChIKeyQCRSIFOGVBHPHV-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.75
Rot. Bonds8

About 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol

5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol (PubChem CID 106160035) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
PubChem CID106160035
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(9-17)4-3-7-15-8-11-12(14)5-2-6-13(11)16(18)19/h2,5-6,10,15,17H,3-4,7-9H2,1H3
InChIKeyQCRSIFOGVBHPHV-UHFFFAOYSA-N
XLogP2.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 106310121
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
CID 63746306
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
5-[(2,3-dichlorophenyl)methylamino]-2-methylpentan-1-ol
CID 103859612
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol (CID 106160035) is 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol is CC(CO)CCCNCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The InChIKey is QCRSIFOGVBHPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-10(9-17)4-3-7-15-8-11-12(14)5-2-6-13(11)16(18)19/h2,5-6,10,15,17H,3-4,7-9H2,1H3.
What are the key properties of 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol?
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol has a molecular weight of 286.76 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 106160035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).