1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride

C14H17ClN2O — CID 15980

IUPAC1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride
SMILESOC(CCNc1cccc[nH+]1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H16N2O.ClH/c17-13(12-6-2-1-3-7-12)9-11-16-14-8-4-5-10-15-14;/h1-8,10,13,17H,9,11H2,(H,15,16);1H
InChIKeyVMYVCLNBCHLCTH-UHFFFAOYSA-N
MW264.76 g/mol
LogP-0.96
Rot. Bonds5

About 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride

1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride (PubChem CID 15980) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride.

Molecular Properties

Compound Name1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride
PubChem CID15980
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride
SMILESOC(CCNc1cccc[nH+]1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H16N2O.ClH/c17-13(12-6-2-1-3-7-12)9-11-16-14-8-4-5-10-15-14;/h1-8,10,13,17H,9,11H2,(H,15,16);1H
InChIKeyVMYVCLNBCHLCTH-UHFFFAOYSA-N
XLogP-0.96
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride?
The IUPAC name of 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride (CID 15980) is 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride.
What is the SMILES notation for 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride?
The canonical SMILES for 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride is OC(CCNc1cccc[nH+]1)c1ccccc1.[Cl-].
What is the InChIKey of 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride?
The InChIKey is VMYVCLNBCHLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O.ClH/c17-13(12-6-2-1-3-7-12)9-11-16-14-8-4-5-10-15-14;/h1-8,10,13,17H,9,11H2,(H,15,16);1H.
What are the key properties of 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride?
1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride has a molecular weight of 264.76 g/mol, XLogP of -0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(pyridin-1-ium-2-ylamino)propan-1-ol chloride is sourced from PubChem (CID 15980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).