2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine

C15H25N3S — CID 43131514

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(CN)N2CCCN(C)CC2)cc1
InChIInChI=1S/C15H25N3S/c1-17-8-3-9-18(11-10-17)15(12-16)13-4-6-14(19-2)7-5-13/h4-7,15H,3,8-12,16H2,1-2H3
InChIKeyJKTKWTSAJLOUFR-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.05
Rot. Bonds4

About 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine

2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine (PubChem CID 43131514) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
PubChem CID43131514
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine
SMILESCSc1ccc(C(CN)N2CCCN(C)CC2)cc1
InChIInChI=1S/C15H25N3S/c1-17-8-3-9-18(11-10-17)15(12-16)13-4-6-14(19-2)7-5-13/h4-7,15H,3,8-12,16H2,1-2H3
InChIKeyJKTKWTSAJLOUFR-UHFFFAOYSA-N
XLogP2.05
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine (CID 43131514) is 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine is CSc1ccc(C(CN)N2CCCN(C)CC2)cc1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine?
The InChIKey is JKTKWTSAJLOUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-17-8-3-9-18(11-10-17)15(12-16)13-4-6-14(19-2)7-5-13/h4-7,15H,3,8-12,16H2,1-2H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine?
2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine has a molecular weight of 279.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 43131514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).