4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol

C13H21N3O3 — CID 103185836

IUPAC4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
SMILESCc1cnc(CNC(C)CC(C)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-8-6-15-12(11(4)13(8)16(18)19)7-14-9(2)5-10(3)17/h6,9-10,14,17H,5,7H2,1-4H3
InChIKeyZMBWJTAELZMMNR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.86
Rot. Bonds6

About 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol

4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol (PubChem CID 103185836) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
PubChem CID103185836
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
SMILESCc1cnc(CNC(C)CC(C)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-8-6-15-12(11(4)13(8)16(18)19)7-14-9(2)5-10(3)17/h6,9-10,14,17H,5,7H2,1-4H3
InChIKeyZMBWJTAELZMMNR-UHFFFAOYSA-N
XLogP1.86
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
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

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
3-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 103185605
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 103185520
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol?
The IUPAC name of 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol (CID 103185836) is 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol is Cc1cnc(CNC(C)CC(C)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol?
The InChIKey is ZMBWJTAELZMMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-6-15-12(11(4)13(8)16(18)19)7-14-9(2)5-10(3)17/h6,9-10,14,17H,5,7H2,1-4H3.
What are the key properties of 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol?
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol has a molecular weight of 267.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol is sourced from PubChem (CID 103185836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).