2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C14H24N2OS — CID 62967779

IUPAC2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCCOC(C)C2)s1
InChIInChI=1S/C14H24N2OS/c1-12-11-16(7-3-9-17-12)8-6-15-10-14-5-4-13(2)18-14/h4-5,12,15H,3,6-11H2,1-2H3
InChIKeyJVCUNFVUVRLVDY-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.26
Rot. Bonds5

About 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 62967779) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID62967779
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCCOC(C)C2)s1
InChIInChI=1S/C14H24N2OS/c1-12-11-16(7-3-9-17-12)8-6-15-10-14-5-4-13(2)18-14/h4-5,12,15H,3,6-11H2,1-2H3
InChIKeyJVCUNFVUVRLVDY-UHFFFAOYSA-N
XLogP2.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 62967779) is 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNCCN2CCCOC(C)C2)s1.
What is the InChIKey of 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is JVCUNFVUVRLVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-12-11-16(7-3-9-17-12)8-6-15-10-14-5-4-13(2)18-14/h4-5,12,15H,3,6-11H2,1-2H3.
What are the key properties of 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 268.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-oxazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 62967779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).