(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine

C17H18BrN — CID 162419383

IUPAC(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine
SMILESCc1cccc([C@@H]2CC[C@@H](c3ccc(Br)cc3)N2)c1
InChIInChI=1S/C17H18BrN/c1-12-3-2-4-14(11-12)17-10-9-16(19-17)13-5-7-15(18)8-6-13/h2-8,11,16-17,19H,9-10H2,1H3/t16-,17-/m0/s1
InChIKeyCYKQYSFODUOOBI-IRXDYDNUSA-N
MW316.24 g/mol
LogP4.92
Rot. Bonds2

About (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine

(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine (PubChem CID 162419383) has the molecular formula C17H18BrN and a molecular weight of 316.24 g/mol. Its IUPAC name is (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine
PubChem CID162419383
Molecular FormulaC17H18BrN
Molecular Weight316.24 g/mol
Exact Mass315.06
IUPAC Name(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine
SMILESCc1cccc([C@@H]2CC[C@@H](c3ccc(Br)cc3)N2)c1
InChIInChI=1S/C17H18BrN/c1-12-3-2-4-14(11-12)17-10-9-16(19-17)13-5-7-15(18)8-6-13/h2-8,11,16-17,19H,9-10H2,1H3/t16-,17-/m0/s1
InChIKeyCYKQYSFODUOOBI-IRXDYDNUSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(5R,7S)-5-(4-bromophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136785436
2-(3-methylphenyl)pyrrolidine;hydrochloride
CID 45156256
(2R)-2-(3-methylphenyl)azepane
CID 7048257
4-(3-bromophenyl)-3-(3-methylphenyl)piperidine
CID 79441754
3-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837257
[(2S,5R)-5-(4-bromophenyl)pyrrolidin-2-yl]methanol
CID 131081603
(2R,4S)-4-(3-methylphenyl)-1,3-thiazolidine-2-carboxylic acid
CID 93020089
2,7-dibromo-9-(3-methylphenyl)-9H-fluorene
CID 157125078
(2S)-2-(4-bromophenyl)azetidine
CID 91980119
5-(4-bromophenyl)-N-methyl-N-(3-methylphenyl)pyrazolidine-3-carboxamide
CID 75606273
2-(3-bromophenyl)-4-methylazetidine
CID 116822056
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine?
The IUPAC name of (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine (CID 162419383) is (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine.
What is the SMILES notation for (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine?
The canonical SMILES for (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine is Cc1cccc([C@@H]2CC[C@@H](c3ccc(Br)cc3)N2)c1.
What is the InChIKey of (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine?
The InChIKey is CYKQYSFODUOOBI-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18BrN/c1-12-3-2-4-14(11-12)17-10-9-16(19-17)13-5-7-15(18)8-6-13/h2-8,11,16-17,19H,9-10H2,1H3/t16-,17-/m0/s1.
What are the key properties of (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine?
(2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine has a molecular weight of 316.24 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(4-bromophenyl)-5-(3-methylphenyl)pyrrolidine is sourced from PubChem (CID 162419383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).