5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol

C13H19ClN2O3 — CID 111448882

IUPAC5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
SMILESCC(O)CC(C)CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-9(5-10(2)17)7-15-8-11-6-12(14)3-4-13(11)16(18)19/h3-4,6,9-10,15,17H,5,7-8H2,1-2H3
InChIKeyCSHFEZFSQKRFLC-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.74
Rot. Bonds7

About 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol

5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol (PubChem CID 111448882) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
PubChem CID111448882
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
SMILESCC(O)CC(C)CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-9(5-10(2)17)7-15-8-11-6-12(14)3-4-13(11)16(18)19/h3-4,6,9-10,15,17H,5,7-8H2,1-2H3
InChIKeyCSHFEZFSQKRFLC-UHFFFAOYSA-N
XLogP2.74
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.74
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

6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
2-[(5-chloro-2-nitrophenyl)methylamino]-1-(2-fluorophenyl)ethanol
CID 111440124
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol?
The IUPAC name of 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol (CID 111448882) is 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol.
What is the SMILES notation for 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol?
The canonical SMILES for 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol is CC(O)CC(C)CNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol?
The InChIKey is CSHFEZFSQKRFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-9(5-10(2)17)7-15-8-11-6-12(14)3-4-13(11)16(18)19/h3-4,6,9-10,15,17H,5,7-8H2,1-2H3.
What are the key properties of 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol?
5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol has a molecular weight of 286.76 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol is sourced from PubChem (CID 111448882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).