3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol

C11H17N3O3 — CID 62059734

IUPAC3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N3O3/c1-3-11(15,4-2)8-13-10-6-5-9(7-12-10)14(16)17/h5-7,15H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyIXJURDXJFBLAMK-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.95
Rot. Bonds6

About 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol

3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol (PubChem CID 62059734) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
PubChem CID62059734
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N3O3/c1-3-11(15,4-2)8-13-10-6-5-9(7-12-10)14(16)17/h5-7,15H,3-4,8H2,1-2H3,(H,12,13)
InChIKeyIXJURDXJFBLAMK-UHFFFAOYSA-N
XLogP1.95
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.95
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-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
3-[(4-nitroanilino)methyl]pentan-3-ol
CID 62060213
2-(2-chlorophenyl)-1-[(5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133472163
3-methyl-3-[(5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113258140
4-[(5-nitro-2-pyridinyl)amino]-2-phenylbutan-2-ol
CID 133495647
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N',N'-diethyl-N-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 28538897
N,2-dimethyl-N'-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 115303127

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol (CID 62059734) is 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
The InChIKey is IXJURDXJFBLAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-11(15,4-2)8-13-10-6-5-9(7-12-10)14(16)17/h5-7,15H,3-4,8H2,1-2H3,(H,12,13).
What are the key properties of 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol has a molecular weight of 239.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-nitro-2-pyridinyl)amino]methyl]pentan-3-ol is sourced from PubChem (CID 62059734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).