1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine

C14H20BrNS — CID 80585210

IUPAC1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
SMILESCCC(NCC1CCCS1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNS/c1-2-14(11-5-3-6-12(15)9-11)16-10-13-7-4-8-17-13/h3,5-6,9,13-14,16H,2,4,7-8,10H2,1H3
InChIKeyKDULAYLJTQYAHU-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.39
Rot. Bonds5

About 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine

1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine (PubChem CID 80585210) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
PubChem CID80585210
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
SMILESCCC(NCC1CCCS1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNS/c1-2-14(11-5-3-6-12(15)9-11)16-10-13-7-4-8-17-13/h3,5-6,9,13-14,16H,2,4,7-8,10H2,1H3
InChIKeyKDULAYLJTQYAHU-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propan-1-amine
CID 43764793
4-[1-(thian-2-ylmethylamino)propyl]phenol
CID 80601142
1-phenyl-N-(thiolan-2-ylmethyl)pentan-1-amine
CID 80584230
1-(2-fluorophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine
CID 112634293
1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
CID 80584364
1-N-[1-(3-bromophenyl)propyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767790
[1-[[1-(3-bromophenyl)propylamino]methyl]cyclopentyl]methanol
CID 115358941
1-[1-(3-bromophenyl)propylamino]-2-methylpropan-2-ol
CID 65103778
4-[1-(3-bromophenyl)propylamino]cyclohexan-1-ol
CID 43761707
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80584198

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine (CID 80585210) is 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine is CCC(NCC1CCCS1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine?
The InChIKey is KDULAYLJTQYAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-2-14(11-5-3-6-12(15)9-11)16-10-13-7-4-8-17-13/h3,5-6,9,13-14,16H,2,4,7-8,10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine?
1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine has a molecular weight of 314.29 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(thiolan-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 80585210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).