3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol

C12H18Cl2N2O — CID 106993640

IUPAC3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H18Cl2N2O/c1-9(2)16(6-3-7-17)8-10-4-5-11(13)15-12(10)14/h4-5,9,17H,3,6-8H2,1-2H3
InChIKeyFLFSVIAUTWAPHV-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.98
Rot. Bonds6

About 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol

3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol (PubChem CID 106993640) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
PubChem CID106993640
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H18Cl2N2O/c1-9(2)16(6-3-7-17)8-10-4-5-11(13)15-12(10)14/h4-5,9,17H,3,6-8H2,1-2H3
InChIKeyFLFSVIAUTWAPHV-UHFFFAOYSA-N
XLogP2.98
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichloro-3-pyridinyl)methyl]-N-ethylpropan-2-amine
CID 106993484
2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 106993642
N-(cyclopropylmethyl)-N-[(2,6-dichloro-3-pyridinyl)methyl]propan-2-amine
CID 106993654
2-[(2,6-dichloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 106993926
3-[(2-chloro-1,3-thiazol-5-yl)methyl-propan-2-ylamino]propan-1-ol
CID 79764333
3-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
CID 62890826
3-[(3-amino-6-chloro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 115473977
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methylpropan-1-amine
CID 106993491
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-(2-methoxyethyl)pentan-3-amine
CID 106993658
3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 107886013
N-[(2,6-dichloro-3-pyridinyl)methyl]-2,2-difluoro-N-methylethanamine
CID 106993934
2,6-dichloro-3-propylpyridine
CID 23131294

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol (CID 106993640) is 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol?
The InChIKey is FLFSVIAUTWAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-9(2)16(6-3-7-17)8-10-4-5-11(13)15-12(10)14/h4-5,9,17H,3,6-8H2,1-2H3.
What are the key properties of 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol?
3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol has a molecular weight of 277.19 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-3-pyridinyl)methyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 106993640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).