[6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate

C13H23ClN2O3 — CID 144584781

IUPAC[6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate
SMILESCC.CC(Cc1ccc(CO)cn1)NCl.COC=O
InChIInChI=1S/C9H13ClN2O.C2H4O2.C2H6/c1-7(12-10)4-9-3-2-8(6-13)5-11-9;1-4-2-3;1-2/h2-3,5,7,12-13H,4,6H2,1H3;2H,1H3;1-2H3
InChIKeyCFNPVLXILLPDNR-UHFFFAOYSA-N
MW290.79 g/mol
LogP2.06
Rot. Bonds5

About [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate

[6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate (PubChem CID 144584781) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate.

Molecular Properties

Compound Name[6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate
PubChem CID144584781
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Name[6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate
SMILESCC.CC(Cc1ccc(CO)cn1)NCl.COC=O
InChIInChI=1S/C9H13ClN2O.C2H4O2.C2H6/c1-7(12-10)4-9-3-2-8(6-13)5-11-9;1-4-2-3;1-2/h2-3,5,7,12-13H,4,6H2,1H3;2H,1H3;1-2H3
InChIKeyCFNPVLXILLPDNR-UHFFFAOYSA-N
XLogP2.06
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate?
The IUPAC name of [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate (CID 144584781) is [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate.
What is the SMILES notation for [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate?
The canonical SMILES for [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate is CC.CC(Cc1ccc(CO)cn1)NCl.COC=O.
What is the InChIKey of [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate?
The InChIKey is CFNPVLXILLPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O.C2H4O2.C2H6/c1-7(12-10)4-9-3-2-8(6-13)5-11-9;1-4-2-3;1-2/h2-3,5,7,12-13H,4,6H2,1H3;2H,1H3;1-2H3.
What are the key properties of [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate?
[6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate has a molecular weight of 290.79 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(chloroamino)propyl]-3-pyridinyl]methanol;ethane;methyl formate is sourced from PubChem (CID 144584781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).