1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol

C14H21N3O3 — CID 80710451

IUPAC1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
SMILESCc1nc(NCC2(O)CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-11-12(17(19)20)6-7-13(16-11)15-10-14(18)8-4-2-3-5-9-14/h6-7,18H,2-5,8-10H2,1H3,(H,15,16)
InChIKeyBQZMWFHYENLVQI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.80
Rot. Bonds4

About 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol

1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol (PubChem CID 80710451) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
PubChem CID80710451
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol
SMILESCc1nc(NCC2(O)CCCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-11-12(17(19)20)6-7-13(16-11)15-10-14(18)8-4-2-3-5-9-14/h6-7,18H,2-5,8-10H2,1H3,(H,15,16)
InChIKeyBQZMWFHYENLVQI-UHFFFAOYSA-N
XLogP2.80
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.80
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'}

Analyze 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-6-methyl-5-nitropyridin-2-amine
CID 133491630
1-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 80842246
[3-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]oxetan-3-yl]methanol
CID 133399192
6-methyl-N-(1-methylcyclopentyl)-5-nitropyridin-2-amine
CID 80711618
1-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
CID 79815316
6-methyl-5-nitro-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]pyridin-2-amine
CID 84588427
N-but-2-ynyl-6-methyl-5-nitropyridin-2-amine
CID 115903970
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
N-cycloheptyl-N'-(6-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306791
1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
CID 103079975
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529

Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol (CID 80710451) is 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol is Cc1nc(NCC2(O)CCCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol?
The InChIKey is BQZMWFHYENLVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-12(17(19)20)6-7-13(16-11)15-10-14(18)8-4-2-3-5-9-14/h6-7,18H,2-5,8-10H2,1H3,(H,15,16).
What are the key properties of 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol?
1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol has a molecular weight of 279.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 80710451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).