N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine

C14H22N2S — CID 62134711

IUPACN-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine
SMILESCNCc1ccc(N2CCCSCC2)cc1C
InChIInChI=1S/C14H22N2S/c1-12-10-14(5-4-13(12)11-15-2)16-6-3-8-17-9-7-16/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyDXPDJQWTCZGZBL-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.66
Rot. Bonds3

About N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine

N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine (PubChem CID 62134711) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine
PubChem CID62134711
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine
SMILESCNCc1ccc(N2CCCSCC2)cc1C
InChIInChI=1S/C14H22N2S/c1-12-10-14(5-4-13(12)11-15-2)16-6-3-8-17-9-7-16/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyDXPDJQWTCZGZBL-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine (CID 62134711) is N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine is CNCc1ccc(N2CCCSCC2)cc1C.
What is the InChIKey of N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine?
The InChIKey is DXPDJQWTCZGZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-12-10-14(5-4-13(12)11-15-2)16-6-3-8-17-9-7-16/h4-5,10,15H,3,6-9,11H2,1-2H3.
What are the key properties of N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine?
N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine has a molecular weight of 250.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine is sourced from PubChem (CID 62134711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).