3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol

C13H21N3O3 — CID 106115637

IUPAC3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C13H21N3O3/c1-3-4-11(5-6-17)9-15-13-7-12(16(18)19)10(2)8-14-13/h7-8,11,17H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyUTOKFFKRNZJPKE-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.51
Rot. Bonds8

About 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol

3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol (PubChem CID 106115637) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
PubChem CID106115637
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C13H21N3O3/c1-3-4-11(5-6-17)9-15-13-7-12(16(18)19)10(2)8-14-13/h7-8,11,17H,3-6,9H2,1-2H3,(H,14,15)
InChIKeyUTOKFFKRNZJPKE-UHFFFAOYSA-N
XLogP2.51
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.51
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

3-[[(4-amino-5-methyl-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106113783
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
N-(2,3-dimethylbutyl)-5-methyl-4-nitropyridin-2-amine
CID 83267138
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603
4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107153110
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 103730038
4-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]pentanoic acid
CID 83269002
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
CID 106115581

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol (CID 106115637) is 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol is CCCC(CCO)CNc1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
The InChIKey is UTOKFFKRNZJPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-4-11(5-6-17)9-15-13-7-12(16(18)19)10(2)8-14-13/h7-8,11,17H,3-6,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol has a molecular weight of 267.33 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol is sourced from PubChem (CID 106115637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).