(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine

C12H17BrN2 — CID 178198080

IUPAC(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine
SMILESCc1ccc([C@H]2CNC[C@]2(C)N)cc1Br
InChIInChI=1S/C12H17BrN2/c1-8-3-4-9(5-11(8)13)10-6-15-7-12(10,2)14/h3-5,10,15H,6-7,14H2,1-2H3/t10-,12+/m1/s1
InChIKeyJWYXLPAMSBTHSV-PWSUYJOCSA-N
MW269.19 g/mol
LogP2.16
Rot. Bonds1

About (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine

(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine (PubChem CID 178198080) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine
PubChem CID178198080
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine
SMILESCc1ccc([C@H]2CNC[C@]2(C)N)cc1Br
InChIInChI=1S/C12H17BrN2/c1-8-3-4-9(5-11(8)13)10-6-15-7-12(10,2)14/h3-5,10,15H,6-7,14H2,1-2H3/t10-,12+/m1/s1
InChIKeyJWYXLPAMSBTHSV-PWSUYJOCSA-N
XLogP2.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine (CID 178198080) is (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine is Cc1ccc([C@H]2CNC[C@]2(C)N)cc1Br.
What is the InChIKey of (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine?
The InChIKey is JWYXLPAMSBTHSV-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-8-3-4-9(5-11(8)13)10-6-15-7-12(10,2)14/h3-5,10,15H,6-7,14H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine?
(3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine has a molecular weight of 269.19 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-bromo-4-methylphenyl)-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 178198080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).