6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride

C14H25Cl2N3O2 — CID 154897014

IUPAC6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCCCc2ccncc2)CNCCOC1
InChIInChI=1S/C14H23N3O2.2ClH/c18-14(11-17-8-9-19-12-14)10-16-5-1-2-13-3-6-15-7-4-13;;/h3-4,6-7,16-18H,1-2,5,8-12H2;2*1H
InChIKeyGTLVIIYHSJPDMM-UHFFFAOYSA-N
MW338.28 g/mol
LogP0.80
Rot. Bonds6

About 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride

6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride (PubChem CID 154897014) has the molecular formula C14H25Cl2N3O2 and a molecular weight of 338.28 g/mol. Its IUPAC name is 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride.

Molecular Properties

Compound Name6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride
PubChem CID154897014
Molecular FormulaC14H25Cl2N3O2
Molecular Weight338.28 g/mol
Exact Mass337.13
IUPAC Name6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCl.Cl.OC1(CNCCCc2ccncc2)CNCCOC1
InChIInChI=1S/C14H23N3O2.2ClH/c18-14(11-17-8-9-19-12-14)10-16-5-1-2-13-3-6-15-7-4-13;;/h3-4,6-7,16-18H,1-2,5,8-12H2;2*1H
InChIKeyGTLVIIYHSJPDMM-UHFFFAOYSA-N
XLogP0.80
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The IUPAC name of 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride (CID 154897014) is 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride.
What is the SMILES notation for 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The canonical SMILES for 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride is Cl.Cl.OC1(CNCCCc2ccncc2)CNCCOC1.
What is the InChIKey of 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The InChIKey is GTLVIIYHSJPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.2ClH/c18-14(11-17-8-9-19-12-14)10-16-5-1-2-13-3-6-15-7-4-13;;/h3-4,6-7,16-18H,1-2,5,8-12H2;2*1H.
What are the key properties of 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride?
6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride has a molecular weight of 338.28 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride is sourced from PubChem (CID 154897014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).