(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine

C12H16BrNO — CID 97358686

IUPAC(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine
SMILESCc1ccc(Br)c(N[C@H]2CCO[C@H]2C)c1
InChIInChI=1S/C12H16BrNO/c1-8-3-4-10(13)12(7-8)14-11-5-6-15-9(11)2/h3-4,7,9,11,14H,5-6H2,1-2H3/t9-,11-/m0/s1
InChIKeyHNWURRWCDBWRJR-ONGXEEELSA-N
MW270.17 g/mol
LogP3.35
Rot. Bonds2

About (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine

(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine (PubChem CID 97358686) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine
PubChem CID97358686
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine
SMILESCc1ccc(Br)c(N[C@H]2CCO[C@H]2C)c1
InChIInChI=1S/C12H16BrNO/c1-8-3-4-10(13)12(7-8)14-11-5-6-15-9(11)2/h3-4,7,9,11,14H,5-6H2,1-2H3/t9-,11-/m0/s1
InChIKeyHNWURRWCDBWRJR-ONGXEEELSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine?
The IUPAC name of (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine (CID 97358686) is (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine?
The canonical SMILES for (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine is Cc1ccc(Br)c(N[C@H]2CCO[C@H]2C)c1.
What is the InChIKey of (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine?
The InChIKey is HNWURRWCDBWRJR-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8-3-4-10(13)12(7-8)14-11-5-6-15-9(11)2/h3-4,7,9,11,14H,5-6H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine?
(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine has a molecular weight of 270.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine is sourced from PubChem (CID 97358686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).