1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine

C17H28N2S — CID 107459824

IUPAC1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H28N2S/c1-13-11-15(12-14(2)18)5-6-16(13)19-8-7-17(3,4)20-10-9-19/h5-6,11,14H,7-10,12,18H2,1-4H3
InChIKeyWFJPKYYTFKJTDQ-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.61
Rot. Bonds3

About 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine

1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine (PubChem CID 107459824) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
PubChem CID107459824
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1N1CCSC(C)(C)CC1
InChIInChI=1S/C17H28N2S/c1-13-11-15(12-14(2)18)5-6-16(13)19-8-7-17(3,4)20-10-9-19/h5-6,11,14H,7-10,12,18H2,1-4H3
InChIKeyWFJPKYYTFKJTDQ-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832
1-[4-(2,2-dimethylmorpholin-4-yl)-3-methylphenyl]propan-2-amine
CID 55236412
1-[3-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 63795228
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
1-[4-[4-(methoxymethyl)piperidin-1-yl]-3-methylphenyl]propan-2-amine
CID 63980311
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
1-[4-(4,4-dimethylazepan-1-yl)-3-methylphenyl]butan-2-amine
CID 65286543
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-methylphenyl]propan-2-amine
CID 104961314
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
1-[4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]butan-2-amine
CID 107459852
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine (CID 107459824) is 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine is Cc1cc(CC(C)N)ccc1N1CCSC(C)(C)CC1.
What is the InChIKey of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine?
The InChIKey is WFJPKYYTFKJTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-13-11-15(12-14(2)18)5-6-16(13)19-8-7-17(3,4)20-10-9-19/h5-6,11,14H,7-10,12,18H2,1-4H3.
What are the key properties of 1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine?
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine has a molecular weight of 292.49 g/mol, XLogP of 3.61, 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)-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 107459824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).