1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride

C10H16Cl2N2O — CID 44887487

IUPAC1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
SMILESCN(C)c1cc[n+](CC(O)CCl)cc1.[Cl-]
InChIInChI=1S/C10H16ClN2O.ClH/c1-12(2)9-3-5-13(6-4-9)8-10(14)7-11;/h3-6,10,14H,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyMYQOJQKVXMSRRV-UHFFFAOYSA-M
MW251.16 g/mol
LogP-2.36
Rot. Bonds4

About 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride

1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride (PubChem CID 44887487) has the molecular formula C10H16Cl2N2O and a molecular weight of 251.16 g/mol. Its IUPAC name is 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride.

Molecular Properties

Compound Name1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
PubChem CID44887487
Molecular FormulaC10H16Cl2N2O
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride
SMILESCN(C)c1cc[n+](CC(O)CCl)cc1.[Cl-]
InChIInChI=1S/C10H16ClN2O.ClH/c1-12(2)9-3-5-13(6-4-9)8-10(14)7-11;/h3-6,10,14H,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyMYQOJQKVXMSRRV-UHFFFAOYSA-M
XLogP-2.36
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(2-methylpropyl)pyridin-1-ium-4-amine chloride
CID 139730638
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
1-[(E)-2,3-dibromoprop-2-enyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
CID 13172040
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910
1-[[(1R,2R)-2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]cyclopropyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 54583536
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8864031
1-[[3-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
CID 11071248
CID 10439625
CID 10439625
1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10015307

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride?
The IUPAC name of 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride (CID 44887487) is 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride.
What is the SMILES notation for 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride?
The canonical SMILES for 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride is CN(C)c1cc[n+](CC(O)CCl)cc1.[Cl-].
What is the InChIKey of 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride?
The InChIKey is MYQOJQKVXMSRRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16ClN2O.ClH/c1-12(2)9-3-5-13(6-4-9)8-10(14)7-11;/h3-6,10,14H,7-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride?
1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride has a molecular weight of 251.16 g/mol, XLogP of -2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(dimethylamino)pyridin-1-ium-1-yl]propan-2-ol chloride is sourced from PubChem (CID 44887487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).