N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine

C18H20ClN3O3 — CID 133329622

IUPACN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCC2(c3ccccc3Cl)CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-13-10-17(20-11-16(13)22(23)24)21-12-18(6-8-25-9-7-18)14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12H2,1H3,(H,20,21)
InChIKeyPJFSIZPUZDKAQS-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.11
Rot. Bonds5

About N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 133329622) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID133329622
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1cc(NCC2(c3ccccc3Cl)CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-13-10-17(20-11-16(13)22(23)24)21-12-18(6-8-25-9-7-18)14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12H2,1H3,(H,20,21)
InChIKeyPJFSIZPUZDKAQS-UHFFFAOYSA-N
XLogP4.11
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
4-methyl-5-nitro-N-[(1-propylcyclopropyl)methyl]pyridin-2-amine
CID 103761740
4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
CID 119124160
4-[(4-methyl-5-nitro-2-pyridinyl)amino]oxane-4-carboxylic acid
CID 115292058
2-(2-chlorophenyl)-4-methyl-5-nitropyridine
CID 166436309
5-chloro-6-[[4-(2-methylphenyl)oxan-4-yl]methylamino]pyridine-3-carboxamide
CID 133272354
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 103989953
4-methyl-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79173434
N-methyl-6-[[4-(2-methylphenyl)oxan-4-yl]methylamino]pyridine-3-sulfonamide
CID 133298695
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133319989

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine (CID 133329622) is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine is Cc1cc(NCC2(c3ccccc3Cl)CCOCC2)ncc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is PJFSIZPUZDKAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-13-10-17(20-11-16(13)22(23)24)21-12-18(6-8-25-9-7-18)14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12H2,1H3,(H,20,21).
What are the key properties of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine?
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 361.83 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133329622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).