(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C15H18BrClN2S — CID 120760875

IUPAC(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2csc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17BrN2S.ClH/c16-15-6-11(10-19-15)7-18-8-13(14(17)9-18)12-4-2-1-3-5-12;/h1-6,10,13-14H,7-9,17H2;1H/t13-,14+;/m0./s1
InChIKeyGJLMPUJWOCMYDP-LMRHVHIWSA-N
MW373.75 g/mol
LogP3.86
Rot. Bonds3

About (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120760875) has the molecular formula C15H18BrClN2S and a molecular weight of 373.75 g/mol. Its IUPAC name is (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120760875
Molecular FormulaC15H18BrClN2S
Molecular Weight373.75 g/mol
Exact Mass372.01
IUPAC Name(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2csc(Br)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C15H17BrN2S.ClH/c16-15-6-11(10-19-15)7-18-8-13(14(17)9-18)12-4-2-1-3-5-12;/h1-6,10,13-14H,7-9,17H2;1H/t13-,14+;/m0./s1
InChIKeyGJLMPUJWOCMYDP-LMRHVHIWSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770001
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
1-[(5-bromothiophen-3-yl)methyl]-3-phenylpiperazine
CID 166432752
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]thiophene-3-carboxamide
CID 120770280
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
(3S,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761188
(3S,4R)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846823
(3S,4R)-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 120761556

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120760875) is (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2csc(Br)c2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is GJLMPUJWOCMYDP-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H17BrN2S.ClH/c16-15-6-11(10-19-15)7-18-8-13(14(17)9-18)12-4-2-1-3-5-12;/h1-6,10,13-14H,7-9,17H2;1H/t13-,14+;/m0./s1.
What are the key properties of (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 373.75 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120760875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).