3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol

C12H19ClN2O — CID 115894976

IUPAC3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(NCC(C)(C)CO)c1ccnc(Cl)c1
InChIInChI=1S/C12H19ClN2O/c1-9(15-7-12(2,3)8-16)10-4-5-14-11(13)6-10/h4-6,9,15-16H,7-8H2,1-3H3
InChIKeyMPXPMPHULPMPHA-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.40
Rot. Bonds5

About 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol

3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115894976) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol
PubChem CID115894976
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(NCC(C)(C)CO)c1ccnc(Cl)c1
InChIInChI=1S/C12H19ClN2O/c1-9(15-7-12(2,3)8-16)10-4-5-14-11(13)6-10/h4-6,9,15-16H,7-8H2,1-3H3
InChIKeyMPXPMPHULPMPHA-UHFFFAOYSA-N
XLogP2.40
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-tert-butylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414849
N-[1-(2-chloro-4-pyridinyl)ethyl]pentan-1-amine
CID 115705766
1-(2-chloro-4-pyridinyl)-N-[(3-methyloxetan-3-yl)methyl]ethanamine
CID 115719757
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81411928
3-[1-(2-chloro-4-pyridinyl)ethylamino]pentan-1-ol
CID 115723050
2,2-dimethyl-3-(1-thieno[3,2-b]pyridin-6-ylethylamino)propan-1-ol
CID 115359066
N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
3-[1-(furan-2-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414268
2-methyl-3-(1-pyridin-4-ylethylamino)propane-1,2-diol
CID 66170728
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2,2-dimethylpropan-1-ol
CID 81411975
3-[1-(2,3-dichlorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 103904031

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol (CID 115894976) is 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol is CC(NCC(C)(C)CO)c1ccnc(Cl)c1.
What is the InChIKey of 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is MPXPMPHULPMPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9(15-7-12(2,3)8-16)10-4-5-14-11(13)6-10/h4-6,9,15-16H,7-8H2,1-3H3.
What are the key properties of 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol?
3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 242.75 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-pyridinyl)ethylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115894976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).