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

C14H21BrN2S — CID 55015691

IUPAC1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)cc1)N1CCCSCC1
InChIInChI=1S/C14H21BrN2S/c1-11(16)14(12-3-5-13(15)6-4-12)17-7-2-9-18-10-8-17/h3-6,11,14H,2,7-10,16H2,1H3
InChIKeyLOGZCHNTXIKAGH-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.28
Rot. Bonds3

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

1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine (PubChem CID 55015691) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine
PubChem CID55015691
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)cc1)N1CCCSCC1
InChIInChI=1S/C14H21BrN2S/c1-11(16)14(12-3-5-13(15)6-4-12)17-7-2-9-18-10-8-17/h3-6,11,14H,2,7-10,16H2,1H3
InChIKeyLOGZCHNTXIKAGH-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine
CID 63405923
1-(4-bromophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)propan-2-amine
CID 114537143
1-(4-bromophenyl)-1-(2-methylmorpholin-4-yl)propan-2-amine
CID 55016115
1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
1-(4-chlorophenyl)-1-thiomorpholin-4-ylbutan-2-amine
CID 55015329
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine
CID 63406015
1-(4-bromophenyl)-1-(4-propan-2-ylpiperidin-1-yl)butan-2-amine
CID 103505245
1-(3-bromophenyl)-1-(4,4-dimethylazepan-1-yl)propan-2-amine
CID 65283859
1-(4-fluorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)propan-2-amine
CID 55016999
4-[(1S)-1-pyridin-2-ylethyl]-1,4-thiazepane
CID 97100104
1-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019574

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine (CID 55015691) is 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine is CC(N)C(c1ccc(Br)cc1)N1CCCSCC1.
What is the InChIKey of 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine?
The InChIKey is LOGZCHNTXIKAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-11(16)14(12-3-5-13(15)6-4-12)17-7-2-9-18-10-8-17/h3-6,11,14H,2,7-10,16H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine?
1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine has a molecular weight of 329.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine is sourced from PubChem (CID 55015691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).