(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine

C14H21NO — CID 94891825

IUPAC(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
SMILESCc1ccc([C@@H](N)C2CCOCC2)cc1C
InChIInChI=1S/C14H21NO/c1-10-3-4-13(9-11(10)2)14(15)12-5-7-16-8-6-12/h3-4,9,12,14H,5-8,15H2,1-2H3/t14-/m0/s1
InChIKeyGHMWMTAGJPQFHA-AWEZNQCLSA-N
MW219.33 g/mol
LogP2.73
Rot. Bonds2

About (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine

(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine (PubChem CID 94891825) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
PubChem CID94891825
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
SMILESCc1ccc([C@@H](N)C2CCOCC2)cc1C
InChIInChI=1S/C14H21NO/c1-10-3-4-13(9-11(10)2)14(15)12-5-7-16-8-6-12/h3-4,9,12,14H,5-8,15H2,1-2H3/t14-/m0/s1
InChIKeyGHMWMTAGJPQFHA-AWEZNQCLSA-N
XLogP2.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
CID 131582096
(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
(3,4-dimethylphenyl)-(4-methylcyclohexyl)methanamine
CID 62549202
(R)-cyclohexyl-(3,4-dimethylphenyl)methanamine;hydrochloride
CID 171200491
(S)-(4-methylphenyl)-(oxan-4-yl)methanamine
CID 94891785
1-(3,4-dimethylphenyl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131203
(4,4-difluorocyclohexyl)-(3,4-dimethylphenyl)methanamine
CID 105140363
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(R)-naphthalen-2-yl(oxan-4-yl)methanamine
CID 171246771
(3-bromophenyl)-(oxan-4-yl)methanamine
CID 63934860

Frequently Asked Questions

What is the IUPAC name of (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine (CID 94891825) is (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine is Cc1ccc([C@@H](N)C2CCOCC2)cc1C.
What is the InChIKey of (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine?
The InChIKey is GHMWMTAGJPQFHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21NO/c1-10-3-4-13(9-11(10)2)14(15)12-5-7-16-8-6-12/h3-4,9,12,14H,5-8,15H2,1-2H3/t14-/m0/s1.
What are the key properties of (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine?
(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine has a molecular weight of 219.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 94891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).