4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride

C11H17Cl2N3O2 — CID 20569591

IUPAC4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride
SMILESCCNc1c(C)nc(C)c([N+](=O)[O-])c1CCCl.Cl
InChIInChI=1S/C11H16ClN3O2.ClH/c1-4-13-10-7(2)14-8(3)11(15(16)17)9(10)5-6-12;/h13H,4-6H2,1-3H3;1H
InChIKeyVLNBUFUMQMFVJI-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.24
Rot. Bonds5

About 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride

4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride (PubChem CID 20569591) has the molecular formula C11H17Cl2N3O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride
PubChem CID20569591
Molecular FormulaC11H17Cl2N3O2
Molecular Weight294.18 g/mol
Exact Mass293.07
IUPAC Name4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride
SMILESCCNc1c(C)nc(C)c([N+](=O)[O-])c1CCCl.Cl
InChIInChI=1S/C11H16ClN3O2.ClH/c1-4-13-10-7(2)14-8(3)11(15(16)17)9(10)5-6-12;/h13H,4-6H2,1-3H3;1H
InChIKeyVLNBUFUMQMFVJI-UHFFFAOYSA-N
XLogP3.24
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-N,4-N-diethyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 18801447
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 114044118
3,5-dichloro-N-ethyl-2,6-dimethylpyridin-4-amine
CID 609079
N-ethyl-4-methyl-5-nitro-6-prop-2-enoxypyrimidin-2-amine
CID 114044853
3-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-2,3-dimethylbutan-2-ol
CID 106198575
2-[[2-(ethylamino)-6-methyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanamide
CID 106347443
2,6-dimethyl-5-nitropyridine-3,4-diamine
CID 18715461
[(2-chloro-5,6-dimethyl-3-nitro-4-pyridinyl)amino]methanol
CID 59130439
2,4-dichloro-6-methyl-5-nitropyrimidine
CID 131668662
6-chloro-N-ethyl-5-nitro-2-propan-2-ylpyrimidin-4-amine
CID 21400867
3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline
CID 173460172
4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine
CID 121325107

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride?
The IUPAC name of 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride (CID 20569591) is 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride.
What is the SMILES notation for 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride?
The canonical SMILES for 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride is CCNc1c(C)nc(C)c([N+](=O)[O-])c1CCCl.Cl.
What is the InChIKey of 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride?
The InChIKey is VLNBUFUMQMFVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2.ClH/c1-4-13-10-7(2)14-8(3)11(15(16)17)9(10)5-6-12;/h13H,4-6H2,1-3H3;1H.
What are the key properties of 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride?
4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride has a molecular weight of 294.18 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride is sourced from PubChem (CID 20569591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).