3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine

C14H20ClN3O3 — CID 99810442

IUPAC3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine
SMILESCCO[C@@H]1C[C@H](N(C)c2ncc([N+](=O)[O-])cc2Cl)C1(C)C
InChIInChI=1S/C14H20ClN3O3/c1-5-21-12-7-11(14(12,2)3)17(4)13-10(15)6-9(8-16-13)18(19)20/h6,8,11-12H,5,7H2,1-4H3/t11-,12+/m0/s1
InChIKeyKZZLWUOGZRVWMP-NWDGAFQWSA-N
MW313.79 g/mol
LogP3.28
Rot. Bonds5

About 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine

3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine (PubChem CID 99810442) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine
PubChem CID99810442
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine
SMILESCCO[C@@H]1C[C@H](N(C)c2ncc([N+](=O)[O-])cc2Cl)C1(C)C
InChIInChI=1S/C14H20ClN3O3/c1-5-21-12-7-11(14(12,2)3)17(4)13-10(15)6-9(8-16-13)18(19)20/h6,8,11-12H,5,7H2,1-4H3/t11-,12+/m0/s1
InChIKeyKZZLWUOGZRVWMP-NWDGAFQWSA-N
XLogP3.28
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.28
H-Bond Donors ≤ 50
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

5-chloro-6-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-methylamino]pyridine-3-carboxamide
CID 99700115
5-chloro-6-[(3-ethoxyspiro[3.5]nonan-1-yl)-methylamino]pyridine-3-carboxamide
CID 133356557
1-[(3-chloro-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropan-2-ol
CID 113238823
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
methyl 2-[4-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 95775292
N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methylcyclopropanesulfonamide
CID 99774640
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
1,3-dichloro-2-(3-chloro-2-ethoxycyclobutyl)oxy-5-nitrobenzene
CID 104675775
3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
CID 133310064

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine (CID 99810442) is 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine is CCO[C@@H]1C[C@H](N(C)c2ncc([N+](=O)[O-])cc2Cl)C1(C)C.
What is the InChIKey of 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine?
The InChIKey is KZZLWUOGZRVWMP-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-5-21-12-7-11(14(12,2)3)17(4)13-10(15)6-9(8-16-13)18(19)20/h6,8,11-12H,5,7H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine?
3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine has a molecular weight of 313.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 99810442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).