[4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine

C15H31N3S — CID 65076181

IUPAC[4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine
SMILESCC(C)N1CCCC(CN)(N2CCSCC2C)CC1
InChIInChI=1S/C15H31N3S/c1-13(2)17-7-4-5-15(12-16,6-8-17)18-9-10-19-11-14(18)3/h13-14H,4-12,16H2,1-3H3
InChIKeyWLHBJPDPMIYHNF-UHFFFAOYSA-N
MW285.50 g/mol
LogP2.02
Rot. Bonds3

About [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine

[4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine (PubChem CID 65076181) has the molecular formula C15H31N3S and a molecular weight of 285.50 g/mol. Its IUPAC name is [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine
PubChem CID65076181
Molecular FormulaC15H31N3S
Molecular Weight285.50 g/mol
Exact Mass285.22
IUPAC Name[4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine
SMILESCC(C)N1CCCC(CN)(N2CCSCC2C)CC1
InChIInChI=1S/C15H31N3S/c1-13(2)17-7-4-5-15(12-16,6-8-17)18-9-10-19-11-14(18)3/h13-14H,4-12,16H2,1-3H3
InChIKeyWLHBJPDPMIYHNF-UHFFFAOYSA-N
XLogP2.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine?
The IUPAC name of [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine (CID 65076181) is [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine.
What is the SMILES notation for [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine?
The canonical SMILES for [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine is CC(C)N1CCCC(CN)(N2CCSCC2C)CC1.
What is the InChIKey of [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine?
The InChIKey is WLHBJPDPMIYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S/c1-13(2)17-7-4-5-15(12-16,6-8-17)18-9-10-19-11-14(18)3/h13-14H,4-12,16H2,1-3H3.
What are the key properties of [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine?
[4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine has a molecular weight of 285.50 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylthiomorpholin-4-yl)-1-propan-2-ylazepan-4-yl]methanamine is sourced from PubChem (CID 65076181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).