5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol

C14H23N3O3 — CID 107204332

IUPAC5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol
SMILESCc1cnc(CN(C)CCCCCO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-11-9-15-13(12(2)14(11)17(19)20)10-16(3)7-5-4-6-8-18/h9,18H,4-8,10H2,1-3H3
InChIKeyPTUHBLTZWVBDCH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.20
Rot. Bonds8

About 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol

5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol (PubChem CID 107204332) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol
PubChem CID107204332
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol
SMILESCc1cnc(CN(C)CCCCCO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O3/c1-11-9-15-13(12(2)14(11)17(19)20)10-16(3)7-5-4-6-8-18/h9,18H,4-8,10H2,1-3H3
InChIKeyPTUHBLTZWVBDCH-UHFFFAOYSA-N
XLogP2.20
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate
CID 103182610
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 103182719
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
CID 103186224
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
CID 106309803
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
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]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol?
The IUPAC name of 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol (CID 107204332) is 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol?
The canonical SMILES for 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol is Cc1cnc(CN(C)CCCCCO)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol?
The InChIKey is PTUHBLTZWVBDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11-9-15-13(12(2)14(11)17(19)20)10-16(3)7-5-4-6-8-18/h9,18H,4-8,10H2,1-3H3.
What are the key properties of 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol?
5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol has a molecular weight of 281.36 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol is sourced from PubChem (CID 107204332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).