(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol

C16H27NO4 — CID 171236802

IUPAC(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
SMILESCOc1cc(OC)c([C@H](O)C[C@H](N)C(C)(C)C)cc1OC
InChIInChI=1S/C16H27NO4/c1-16(2,3)15(17)8-11(18)10-7-13(20-5)14(21-6)9-12(10)19-4/h7,9,11,15,18H,8,17H2,1-6H3/t11-,15+/m1/s1
InChIKeyDRMCKPLMHWABAB-ABAIWWIYSA-N
MW297.40 g/mol
LogP2.51
Rot. Bonds6

About (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol

(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol (PubChem CID 171236802) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
PubChem CID171236802
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
SMILESCOc1cc(OC)c([C@H](O)C[C@H](N)C(C)(C)C)cc1OC
InChIInChI=1S/C16H27NO4/c1-16(2,3)15(17)8-11(18)10-7-13(20-5)14(21-6)9-12(10)19-4/h7,9,11,15,18H,8,17H2,1-6H3/t11-,15+/m1/s1
InChIKeyDRMCKPLMHWABAB-ABAIWWIYSA-N
XLogP2.51
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236822
(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
CID 171237731
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237724
(1R,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236808
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171162228
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol?
The IUPAC name of (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol (CID 171236802) is (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol.
What is the SMILES notation for (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol?
The canonical SMILES for (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol is COc1cc(OC)c([C@H](O)C[C@H](N)C(C)(C)C)cc1OC.
What is the InChIKey of (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol?
The InChIKey is DRMCKPLMHWABAB-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)15(17)8-11(18)10-7-13(20-5)14(21-6)9-12(10)19-4/h7,9,11,15,18H,8,17H2,1-6H3/t11-,15+/m1/s1.
What are the key properties of (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol?
(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol has a molecular weight of 297.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol is sourced from PubChem (CID 171236802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).