1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine

C16H25BrN2S — CID 107459371

IUPAC1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine
SMILESCC1(C)CCN(CCC(N)c2ccccc2Br)CCS1
InChIInChI=1S/C16H25BrN2S/c1-16(2)8-10-19(11-12-20-16)9-7-15(18)13-5-3-4-6-14(13)17/h3-6,15H,7-12,18H2,1-2H3
InChIKeyFTLLVKZMUGVTGQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.06
Rot. Bonds4

About 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine

1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 107459371) has the molecular formula C16H25BrN2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine
PubChem CID107459371
Molecular FormulaC16H25BrN2S
Molecular Weight357.36 g/mol
Exact Mass356.09
IUPAC Name1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine
SMILESCC1(C)CCN(CCC(N)c2ccccc2Br)CCS1
InChIInChI=1S/C16H25BrN2S/c1-16(2)8-10-19(11-12-20-16)9-7-15(18)13-5-3-4-6-14(13)17/h3-6,15H,7-12,18H2,1-2H3
InChIKeyFTLLVKZMUGVTGQ-UHFFFAOYSA-N
XLogP4.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine (CID 107459371) is 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine is CC1(C)CCN(CCC(N)c2ccccc2Br)CCS1.
What is the InChIKey of 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is FTLLVKZMUGVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2S/c1-16(2)8-10-19(11-12-20-16)9-7-15(18)13-5-3-4-6-14(13)17/h3-6,15H,7-12,18H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine?
1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 357.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(7,7-dimethyl-1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 107459371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).