N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine

C13H19BrN2S — CID 63368232

IUPACN-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine
SMILESC[C@H](N)c1ccc(N(C)C2CCSC2)c(Br)c1
InChIInChI=1S/C13H19BrN2S/c1-9(15)10-3-4-13(12(14)7-10)16(2)11-5-6-17-8-11/h3-4,7,9,11H,5-6,8,15H2,1-2H3/t9-,11?/m0/s1
InChIKeyBVKCCIVAPPHNIY-FTNKSUMCSA-N
MW315.28 g/mol
LogP3.41
Rot. Bonds3

About N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine

N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine (PubChem CID 63368232) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine
PubChem CID63368232
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC NameN-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine
SMILESC[C@H](N)c1ccc(N(C)C2CCSC2)c(Br)c1
InChIInChI=1S/C13H19BrN2S/c1-9(15)10-3-4-13(12(14)7-10)16(2)11-5-6-17-8-11/h3-4,7,9,11H,5-6,8,15H2,1-2H3/t9-,11?/m0/s1
InChIKeyBVKCCIVAPPHNIY-FTNKSUMCSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311
2-[4-(1-aminoethyl)-2-bromo-N-methylanilino]ethanol
CID 62909377
(1R)-1-[3-bromo-4-[methyl-(4-methylcyclohexyl)amino]phenyl]ethanol
CID 63540480
4-[(1R)-1-aminoethyl]-2-bromo-N-cyclohexyl-N-ethylaniline
CID 78944318
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 78948266
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline
CID 63368025
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-phenylaniline
CID 78936182
4-(1-aminoethyl)-2-bromo-N-butan-2-yl-N-methylaniline
CID 62908844
4-[(1S)-1-aminoethyl]-2-bromo-N-(2,2-difluoroethyl)-N-methylaniline
CID 104870977
N'-[4-[(1R)-1-aminoethyl]-2-bromophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694904

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine (CID 63368232) is N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine is C[C@H](N)c1ccc(N(C)C2CCSC2)c(Br)c1.
What is the InChIKey of N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine?
The InChIKey is BVKCCIVAPPHNIY-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-9(15)10-3-4-13(12(14)7-10)16(2)11-5-6-17-8-11/h3-4,7,9,11H,5-6,8,15H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine?
N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine has a molecular weight of 315.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 63368232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).