1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine

C15H23ClN2S — CID 107455865

IUPAC1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCSC(C)(C)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-11(17)12-4-5-14(13(16)10-12)18-7-6-15(2,3)19-9-8-18/h4-5,10-11H,6-9,17H2,1-3H3
InChIKeyHFASLHZPLMXYFX-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.08
Rot. Bonds2

About 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine

1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine (PubChem CID 107455865) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
PubChem CID107455865
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCSC(C)(C)CC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-11(17)12-4-5-14(13(16)10-12)18-7-6-15(2,3)19-9-8-18/h4-5,10-11H,6-9,17H2,1-3H3
InChIKeyHFASLHZPLMXYFX-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 62908663
1-[4-(3-azaspiro[5.5]undecan-3-yl)-3-chlorophenyl]ethanamine
CID 63532102
(1S)-1-[3-chloro-4-(4,4-diethylpiperidin-1-yl)phenyl]ethanamine
CID 78944491
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
(1S)-1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorophenyl]ethanol
CID 107456630
(1R)-1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanamine
CID 78934597
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-methylphenyl]propan-2-amine
CID 107459824
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]propan-2-amine
CID 107459857
1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
CID 79188821
4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
CID 66083936
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine (CID 107455865) is 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine is CC(N)c1ccc(N2CCSC(C)(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine?
The InChIKey is HFASLHZPLMXYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-11(17)12-4-5-14(13(16)10-12)18-7-6-15(2,3)19-9-8-18/h4-5,10-11H,6-9,17H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine?
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine has a molecular weight of 298.88 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 107455865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).