(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine

C12H16BrNO — CID 97358653

IUPAC(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine
SMILESCc1ccc(N[C@@H]2CCO[C@H]2C)cc1Br
InChIInChI=1S/C12H16BrNO/c1-8-3-4-10(7-11(8)13)14-12-5-6-15-9(12)2/h3-4,7,9,12,14H,5-6H2,1-2H3/t9-,12+/m0/s1
InChIKeyGMUMOAZAAXDBLV-JOYOIKCWSA-N
MW270.17 g/mol
LogP3.35
Rot. Bonds2

About (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine

(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine (PubChem CID 97358653) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine
PubChem CID97358653
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine
SMILESCc1ccc(N[C@@H]2CCO[C@H]2C)cc1Br
InChIInChI=1S/C12H16BrNO/c1-8-3-4-10(7-11(8)13)14-12-5-6-15-9(12)2/h3-4,7,9,12,14H,5-6H2,1-2H3/t9-,12+/m0/s1
InChIKeyGMUMOAZAAXDBLV-JOYOIKCWSA-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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Related Compounds

2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 107278017
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
CID 82718581
(2R,3R)-N-(3,4-difluorophenyl)-2-methyloxolan-3-amine
CID 97358475
2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
CID 103251380
(2S,3S)-N-(2-bromo-5-methylphenyl)-2-methyloxolan-3-amine
CID 97358686
N-(3,4-dimethoxyphenyl)-2-methyloxolan-3-amine
CID 82716607
(2R,3R)-N-(4-chlorophenyl)-2-methyloxolan-3-amine
CID 97358491
N-(3-fluoro-5-methylphenyl)-2-methyloxolan-3-amine
CID 75525403
(2R,3S)-N-(3-fluoro-5-methylphenyl)-2-methyloxolan-3-amine
CID 97358660
N-[2-fluoro-5-[(2-methyloxolan-3-yl)amino]phenyl]methanesulfonamide
CID 82727389
(2R,3S)-N-(3-fluorophenyl)-2-methyloxolan-3-amine
CID 97358489
N-(3-bromo-4-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63332921

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine?
The IUPAC name of (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine (CID 97358653) is (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine.
What is the SMILES notation for (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine?
The canonical SMILES for (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine is Cc1ccc(N[C@@H]2CCO[C@H]2C)cc1Br.
What is the InChIKey of (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine?
The InChIKey is GMUMOAZAAXDBLV-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8-3-4-10(7-11(8)13)14-12-5-6-15-9(12)2/h3-4,7,9,12,14H,5-6H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine?
(2S,3R)-N-(3-bromo-4-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,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine is sourced from PubChem (CID 97358653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).