(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine

C14H21NO3 — CID 94891789

IUPAC(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
SMILESCOc1ccc(OC)c([C@@H](N)C2CCOCC2)c1
InChIInChI=1S/C14H21NO3/c1-16-11-3-4-13(17-2)12(9-11)14(15)10-5-7-18-8-6-10/h3-4,9-10,14H,5-8,15H2,1-2H3/t14-/m0/s1
InChIKeyJJSCCPYLRZZTRN-AWEZNQCLSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds4

About (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine

(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine (PubChem CID 94891789) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
PubChem CID94891789
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
SMILESCOc1ccc(OC)c([C@@H](N)C2CCOCC2)c1
InChIInChI=1S/C14H21NO3/c1-16-11-3-4-13(17-2)12(9-11)14(15)10-5-7-18-8-6-10/h3-4,9-10,14H,5-8,15H2,1-2H3/t14-/m0/s1
InChIKeyJJSCCPYLRZZTRN-AWEZNQCLSA-N
XLogP2.13
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
(R)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171246686
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(R)-cyclohexyl-(2,5-dimethoxyphenyl)methanamine;hydrochloride
CID 171200242
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
(R)-[4-methoxy-2-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249121
(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methanamine
CID 171246211
(2,5-dimethoxyphenyl)-(3-methylcyclohexyl)methanamine
CID 55120876
oxan-4-yl-(2,4,6-trimethoxyphenyl)methanamine
CID 62905832
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanamine
CID 83824354
[1-(2,5-dimethoxyphenyl)-2-(oxan-4-yl)ethyl]hydrazine
CID 105298736
(R)-(5-methoxy-1H-indol-3-yl)-(oxan-4-yl)methanamine
CID 171246170

Frequently Asked Questions

What is the IUPAC name of (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine (CID 94891789) is (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine is COc1ccc(OC)c([C@@H](N)C2CCOCC2)c1.
What is the InChIKey of (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine?
The InChIKey is JJSCCPYLRZZTRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-16-11-3-4-13(17-2)12(9-11)14(15)10-5-7-18-8-6-10/h3-4,9-10,14H,5-8,15H2,1-2H3/t14-/m0/s1.
What are the key properties of (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine?
(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine has a molecular weight of 251.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 94891789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).