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

C12H19N3O3 — CID 79173544

IUPAC4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
SMILESCc1cc(NC(CO)CC(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-8(2)4-10(7-16)14-12-5-9(3)11(6-13-12)15(17)18/h5-6,8,10,16H,4,7H2,1-3H3,(H,13,14)
InChIKeyYJOPRTHBHWWCTL-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.12
Rot. Bonds6

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

4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol (PubChem CID 79173544) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
PubChem CID79173544
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
SMILESCc1cc(NC(CO)CC(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-8(2)4-10(7-16)14-12-5-9(3)11(6-13-12)15(17)18/h5-6,8,10,16H,4,7H2,1-3H3,(H,13,14)
InChIKeyYJOPRTHBHWWCTL-UHFFFAOYSA-N
XLogP2.12
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.12
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

1-N,1-N,4-trimethyl-2-N-(4-methyl-5-nitro-2-pyridinyl)pentane-1,2-diamine
CID 79173449
(2S)-4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 120964560
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-4-methylpentan-1-ol
CID 95342169
4-[(4-methyl-5-nitro-2-pyridinyl)amino]pentanoic acid
CID 79174122
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
N,3-dimethyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]butanamide
CID 133388185
N-(1-cyclopropylbutan-2-yl)-4-methyl-5-nitropyridin-2-amine
CID 79175938
4-methyl-N-(2-methylbutyl)-5-nitropyridin-2-amine
CID 79176219
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
The IUPAC name of 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol (CID 79173544) is 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol is Cc1cc(NC(CO)CC(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
The InChIKey is YJOPRTHBHWWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)4-10(7-16)14-12-5-9(3)11(6-13-12)15(17)18/h5-6,8,10,16H,4,7H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol?
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol is sourced from PubChem (CID 79173544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).