(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol

C14H23NO2 — CID 171236822

IUPAC(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
SMILESCOc1ccccc1[C@H](O)C[C@H](N)C(C)(C)C
InChIInChI=1S/C14H23NO2/c1-14(2,3)13(15)9-11(16)10-7-5-6-8-12(10)17-4/h5-8,11,13,16H,9,15H2,1-4H3/t11-,13+/m1/s1
InChIKeyNGCNSTUGHHGUQV-YPMHNXCESA-N
MW237.34 g/mol
LogP2.49
Rot. Bonds4

About (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol

(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol (PubChem CID 171236822) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
PubChem CID171236822
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
SMILESCOc1ccccc1[C@H](O)C[C@H](N)C(C)(C)C
InChIInChI=1S/C14H23NO2/c1-14(2,3)13(15)9-11(16)10-7-5-6-8-12(10)17-4/h5-8,11,13,16H,9,15H2,1-4H3/t11-,13+/m1/s1
InChIKeyNGCNSTUGHHGUQV-YPMHNXCESA-N
XLogP2.49
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237432
(1R,3R)-3-amino-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237893
(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 171236802
(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237034
(1R,3R)-3-amino-4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol;hydrochloride
CID 171237731
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839
2-amino-1-(2-methoxyphenyl)ethanol;hydrochloride
CID 54593518
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
2-bromo-1-(2-methoxyphenyl)ethanol
CID 53441093
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-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol (CID 171236822) is (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol is COc1ccccc1[C@H](O)C[C@H](N)C(C)(C)C.
What is the InChIKey of (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is NGCNSTUGHHGUQV-YPMHNXCESA-N. The full InChI is InChI=1S/C14H23NO2/c1-14(2,3)13(15)9-11(16)10-7-5-6-8-12(10)17-4/h5-8,11,13,16H,9,15H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol?
(1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 237.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-amino-1-(2-methoxyphenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 171236822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).