1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine

C14H23N3S — CID 114237251

IUPAC1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine
SMILESCSC1CCCN(c2cc(C(C)N)ccn2)CC1
InChIInChI=1S/C14H23N3S/c1-11(15)12-5-7-16-14(10-12)17-8-3-4-13(18-2)6-9-17/h5,7,10-11,13H,3-4,6,8-9,15H2,1-2H3
InChIKeyPEIRUAVRAODWRV-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine

1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine (PubChem CID 114237251) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine
PubChem CID114237251
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine
SMILESCSC1CCCN(c2cc(C(C)N)ccn2)CC1
InChIInChI=1S/C14H23N3S/c1-11(15)12-5-7-16-14(10-12)17-8-3-4-13(18-2)6-9-17/h5,7,10-11,13H,3-4,6,8-9,15H2,1-2H3
InChIKeyPEIRUAVRAODWRV-UHFFFAOYSA-N
XLogP2.82
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine?
The IUPAC name of 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine (CID 114237251) is 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine.
What is the SMILES notation for 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine?
The canonical SMILES for 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine is CSC1CCCN(c2cc(C(C)N)ccn2)CC1.
What is the InChIKey of 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine?
The InChIKey is PEIRUAVRAODWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-11(15)12-5-7-16-14(10-12)17-8-3-4-13(18-2)6-9-17/h5,7,10-11,13H,3-4,6,8-9,15H2,1-2H3.
What are the key properties of 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine?
1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine has a molecular weight of 265.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfanylazepan-1-yl)-4-pyridinyl]ethanamine is sourced from PubChem (CID 114237251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).