4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine

C27H56N2S — CID 139418259

IUPAC4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine
SMILESCCCCC(CC)CC(C)C1CCNCC(C(C)CCSC(CC)C(C)C(C)N)C1
InChIInChI=1S/C27H56N2S/c1-8-11-12-24(9-2)17-21(5)25-13-15-29-19-26(18-25)20(4)14-16-30-27(10-3)22(6)23(7)28/h20-27,29H,8-19,28H2,1-7H3
InChIKeyKZAMOLXAINZPRY-UHFFFAOYSA-N
MW440.83 g/mol
LogP7.37
Rot. Bonds15

About 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine

4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine (PubChem CID 139418259) has the molecular formula C27H56N2S and a molecular weight of 440.83 g/mol. Its IUPAC name is 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine.

Molecular Properties

Compound Name4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine
PubChem CID139418259
Molecular FormulaC27H56N2S
Molecular Weight440.83 g/mol
Exact Mass440.42
IUPAC Name4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine
SMILESCCCCC(CC)CC(C)C1CCNCC(C(C)CCSC(CC)C(C)C(C)N)C1
InChIInChI=1S/C27H56N2S/c1-8-11-12-24(9-2)17-21(5)25-13-15-29-19-26(18-25)20(4)14-16-30-27(10-3)22(6)23(7)28/h20-27,29H,8-19,28H2,1-7H3
InChIKeyKZAMOLXAINZPRY-UHFFFAOYSA-N
XLogP7.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.83
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine?
The IUPAC name of 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine (CID 139418259) is 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine.
What is the SMILES notation for 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine?
The canonical SMILES for 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine is CCCCC(CC)CC(C)C1CCNCC(C(C)CCSC(CC)C(C)C(C)N)C1.
What is the InChIKey of 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine?
The InChIKey is KZAMOLXAINZPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2S/c1-8-11-12-24(9-2)17-21(5)25-13-15-29-19-26(18-25)20(4)14-16-30-27(10-3)22(6)23(7)28/h20-27,29H,8-19,28H2,1-7H3.
What are the key properties of 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine?
4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine has a molecular weight of 440.83 g/mol, XLogP of 7.37, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-ethyloctan-2-yl)azepan-3-yl]butylsulfanyl]-3-methylhexan-2-amine is sourced from PubChem (CID 139418259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).