6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine

C12H18ClN3O3 — CID 106013741

IUPAC6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
SMILESCC(C)OCCCCNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O3/c1-9(2)19-8-4-3-7-14-12-10(16(17)18)5-6-11(13)15-12/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyVYDVQNVLDCTCGT-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.26
Rot. Bonds8

About 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine

6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine (PubChem CID 106013741) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
PubChem CID106013741
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
SMILESCC(C)OCCCCNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O3/c1-9(2)19-8-4-3-7-14-12-10(16(17)18)5-6-11(13)15-12/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15)
InChIKeyVYDVQNVLDCTCGT-UHFFFAOYSA-N
XLogP3.26
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
6-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 114156896
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 63833190
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine?
The IUPAC name of 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine (CID 106013741) is 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine is CC(C)OCCCCNc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine?
The InChIKey is VYDVQNVLDCTCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-9(2)19-8-4-3-7-14-12-10(16(17)18)5-6-11(13)15-12/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,15).
What are the key properties of 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine?
6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine has a molecular weight of 287.75 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine is sourced from PubChem (CID 106013741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).