(2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine

C13H18BrNO2 — CID 97102484

IUPAC(2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine
SMILESCOc1c(Br)cccc1CN[C@@H]1CCO[C@H]1C
InChIInChI=1S/C13H18BrNO2/c1-9-12(6-7-17-9)15-8-10-4-3-5-11(14)13(10)16-2/h3-5,9,12,15H,6-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyGMQJRRJKIDCUPS-JOYOIKCWSA-N
MW300.20 g/mol
LogP2.72
Rot. Bonds4

About (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine

(2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine (PubChem CID 97102484) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine
PubChem CID97102484
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine
SMILESCOc1c(Br)cccc1CN[C@@H]1CCO[C@H]1C
InChIInChI=1S/C13H18BrNO2/c1-9-12(6-7-17-9)15-8-10-4-3-5-11(14)13(10)16-2/h3-5,9,12,15H,6-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyGMQJRRJKIDCUPS-JOYOIKCWSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-N-[(2-bromophenyl)methyl]-2-methyloxolan-3-amine
CID 97358207
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methyloxolan-3-amine
CID 82725940
N-(1H-indol-4-ylmethyl)-2-methyloxolan-3-amine
CID 82725136
N-[(2-chlorophenyl)methyl]-2-methyloxolan-3-amine
CID 75525158
4-bromo-3-[[(2-methyloxolan-3-yl)amino]methyl]phenol
CID 115868288
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
2-methyl-N-[(2-methyl-3-pyridinyl)methyl]oxolan-3-amine
CID 115868289
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyloxolan-3-amine
CID 82725545
2-methyl-N-(quinolin-8-ylmethyl)oxolan-3-amine
CID 115337151
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
N-[(3,5-dimethoxyphenyl)methyl]-2-methyloxolan-3-amine
CID 115335798
(2R,3R)-N-[(4-chlorophenyl)methyl]-2-methyloxolan-3-amine
CID 97358120

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine?
The IUPAC name of (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine (CID 97102484) is (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine is COc1c(Br)cccc1CN[C@@H]1CCO[C@H]1C.
What is the InChIKey of (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine?
The InChIKey is GMQJRRJKIDCUPS-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-12(6-7-17-9)15-8-10-4-3-5-11(14)13(10)16-2/h3-5,9,12,15H,6-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine?
(2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine has a molecular weight of 300.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 97102484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).