(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride

C15H24ClNO3 — CID 171243693

IUPAC(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCCOc1ccc([C@@H](N)C2CCOCC2)cc1OC.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-3-19-13-5-4-12(10-14(13)17-2)15(16)11-6-8-18-9-7-11;/h4-5,10-11,15H,3,6-9,16H2,1-2H3;1H/t15-;/m0./s1
InChIKeyUKIBMTCMKYCGII-RSAXXLAASA-N
MW301.81 g/mol
LogP2.94
Rot. Bonds5

About (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171243693) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171243693
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCCOc1ccc([C@@H](N)C2CCOCC2)cc1OC.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-3-19-13-5-4-12(10-14(13)17-2)15(16)11-6-8-18-9-7-11;/h4-5,10-11,15H,3,6-9,16H2,1-2H3;1H/t15-;/m0./s1
InChIKeyUKIBMTCMKYCGII-RSAXXLAASA-N
XLogP2.94
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-cyclopropyl-(4-ethoxy-3-methoxyphenyl)methanamine
CID 171231843
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198
(3,4-diethoxyphenyl)-(oxan-4-yl)methanol
CID 62905165
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(R)-(3-ethoxy-4-methoxyphenyl)-piperidin-4-ylmethanamine
CID 171314559
1-[(R)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171294229
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
4-[(S)-amino(cyclopropyl)methyl]-2-ethoxyphenol;hydrochloride
CID 171220383
(S)-cyclopropyl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171230032
4-[(R)-amino(cyclopropyl)methyl]-2-ethoxyphenol
CID 171200844
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432

Frequently Asked Questions

What is the IUPAC name of (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171243693) is (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride is CCOc1ccc([C@@H](N)C2CCOCC2)cc1OC.Cl.
What is the InChIKey of (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is UKIBMTCMKYCGII-RSAXXLAASA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-3-19-13-5-4-12(10-14(13)17-2)15(16)11-6-8-18-9-7-11;/h4-5,10-11,15H,3,6-9,16H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 301.81 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171243693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).