N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine

C13H18BrNS — CID 115713987

IUPACN-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine
SMILESCC(Cc1cccc(Br)c1)NC1CCSC1
InChIInChI=1S/C13H18BrNS/c1-10(15-13-5-6-16-9-13)7-11-3-2-4-12(14)8-11/h2-4,8,10,13,15H,5-7,9H2,1H3
InChIKeyWQJRZYAVLNJLBP-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.48
Rot. Bonds4

About N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine

N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine (PubChem CID 115713987) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine
PubChem CID115713987
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC NameN-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine
SMILESCC(Cc1cccc(Br)c1)NC1CCSC1
InChIInChI=1S/C13H18BrNS/c1-10(15-13-5-6-16-9-13)7-11-3-2-4-12(14)8-11/h2-4,8,10,13,15H,5-7,9H2,1H3
InChIKeyWQJRZYAVLNJLBP-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chlorophenyl)propan-2-yl]thiolan-3-amine
CID 43694783
N-[1-(3-bromophenyl)propan-2-yl]cyclopentanamine
CID 82262667
N-[1-(3-fluorophenyl)propan-2-yl]cyclopropanamine
CID 115704573
(2S)-3-phenyl-2-(thiolan-3-ylamino)propan-1-ol
CID 102613829
N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
CID 102613010
1-(3-bromophenyl)-N-(trideuteriomethyl)propan-2-amine
CID 169435063
1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
CID 105089697
2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol
CID 115724199
N-[(2R)-1-(3-bromophenyl)propan-2-yl]formamide
CID 125472845
2-N-(thiolan-3-yl)propane-1,2-diamine
CID 103391245
N-[1-(3-chlorophenyl)propan-2-yl]cyclopentanamine
CID 43694776
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine?
The IUPAC name of N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine (CID 115713987) is N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine is CC(Cc1cccc(Br)c1)NC1CCSC1.
What is the InChIKey of N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine?
The InChIKey is WQJRZYAVLNJLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10(15-13-5-6-16-9-13)7-11-3-2-4-12(14)8-11/h2-4,8,10,13,15H,5-7,9H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine?
N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine has a molecular weight of 300.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propan-2-yl]thiolan-3-amine is sourced from PubChem (CID 115713987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).