1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine

C16H26N2S — CID 107455784

IUPAC1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C16H26N2S/c1-13(17-4)14-5-7-15(8-6-14)18-10-9-16(2,3)19-12-11-18/h5-8,13,17H,9-12H2,1-4H3
InChIKeyFQAAGFNOHGOMIJ-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.69
Rot. Bonds3

About 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine

1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine (PubChem CID 107455784) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine
PubChem CID107455784
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCSC(C)(C)CC2)cc1
InChIInChI=1S/C16H26N2S/c1-13(17-4)14-5-7-15(8-6-14)18-10-9-16(2,3)19-12-11-18/h5-8,13,17H,9-12H2,1-4H3
InChIKeyFQAAGFNOHGOMIJ-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-(4-pyrrolidin-1-ylphenyl)ethanamine
CID 43283919
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457020
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
N-methyl-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 43283904
1-[4-[1-(methylamino)ethyl]phenyl]piperidin-4-ol
CID 43284297
(1S)-1-[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 107455795
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylphenyl]methyl]propan-2-amine
CID 107457091
N,N-dimethyl-1-[4-[1-(methylamino)ethyl]phenyl]piperidin-4-amine
CID 43586115
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630
N-methyl-1-[4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 106314718
N-[1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 62936571

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine (CID 107455784) is 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCSC(C)(C)CC2)cc1.
What is the InChIKey of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine?
The InChIKey is FQAAGFNOHGOMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13(17-4)14-5-7-15(8-6-14)18-10-9-16(2,3)19-12-11-18/h5-8,13,17H,9-12H2,1-4H3.
What are the key properties of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine?
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine has a molecular weight of 278.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 107455784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).