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

C15H23ClN2S — CID 107453592

IUPAC[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
SMILESCC1(C)CCN(Cc2ccc(CN)cc2Cl)CCS1
InChIInChI=1S/C15H23ClN2S/c1-15(2)5-6-18(7-8-19-15)11-13-4-3-12(10-17)9-14(13)16/h3-4,9H,5-8,10-11,17H2,1-2H3
InChIKeyDHOOETNYLWWASX-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.52
Rot. Bonds3

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

[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine (PubChem CID 107453592) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
PubChem CID107453592
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
SMILESCC1(C)CCN(Cc2ccc(CN)cc2Cl)CCS1
InChIInChI=1S/C15H23ClN2S/c1-15(2)5-6-18(7-8-19-15)11-13-4-3-12(10-17)9-14(13)16/h3-4,9H,5-8,10-11,17H2,1-2H3
InChIKeyDHOOETNYLWWASX-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 102662930
[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
CID 102662746
[3-chloro-4-[(2-methylthiomorpholin-4-yl)methyl]phenyl]methanamine
CID 102663098
[3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662772
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
5-chloro-6-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pyridin-2-amine
CID 107459084
[3-chloro-4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662919
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
1-[[3-chloro-4-(morpholin-4-ylmethyl)phenyl]methyl]cyclopropan-1-amine
CID 117450919
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]piperidine-4-carboxamide
CID 102662708
[3-chloro-4-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenyl]methanamine
CID 102662894

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine (CID 107453592) is [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine is CC1(C)CCN(Cc2ccc(CN)cc2Cl)CCS1.
What is the InChIKey of [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine?
The InChIKey is DHOOETNYLWWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-15(2)5-6-18(7-8-19-15)11-13-4-3-12(10-17)9-14(13)16/h3-4,9H,5-8,10-11,17H2,1-2H3.
What are the key properties of [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine?
[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine has a molecular weight of 298.88 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 107453592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).