(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol

C15H25NO2 — CID 68538917

IUPAC(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol
SMILESCOc1cccc([C@](O)(CCN)[C@@H](C)C(C)C)c1
InChIInChI=1S/C15H25NO2/c1-11(2)12(3)15(17,8-9-16)13-6-5-7-14(10-13)18-4/h5-7,10-12,17H,8-9,16H2,1-4H3/t12-,15-/m0/s1
InChIKeyCNEBLJDVEUVGEH-WFASDCNBSA-N
MW251.37 g/mol
LogP2.52
Rot. Bonds6

About (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol

(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol (PubChem CID 68538917) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol
PubChem CID68538917
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol
SMILESCOc1cccc([C@](O)(CCN)[C@@H](C)C(C)C)c1
InChIInChI=1S/C15H25NO2/c1-11(2)12(3)15(17,8-9-16)13-6-5-7-14(10-13)18-4/h5-7,10-12,17H,8-9,16H2,1-4H3/t12-,15-/m0/s1
InChIKeyCNEBLJDVEUVGEH-WFASDCNBSA-N
XLogP2.52
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol
CID 69117113
3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
3,3-dimethoxy-3-(3-methoxyphenyl)propan-1-amine
CID 94684684
5-(dimethylamino)-3-(3-methoxyphenyl)-2-methylhexan-3-ol
CID 90977706
5-amino-2-(3-methoxyphenyl)-2-methylpentanoic acid
CID 117049749
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
3-N-[2-(3-methoxyphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135089
2-(3-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002281
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
(2S,4R)-4-(aminomethyl)-4-(3-methoxyphenyl)heptan-2-ol
CID 125468139
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
1,3-difluoro-2-(3-methoxyphenyl)propan-2-ol
CID 102581302

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol?
The IUPAC name of (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol (CID 68538917) is (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol.
What is the SMILES notation for (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol?
The canonical SMILES for (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol is COc1cccc([C@](O)(CCN)[C@@H](C)C(C)C)c1.
What is the InChIKey of (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol?
The InChIKey is CNEBLJDVEUVGEH-WFASDCNBSA-N. The full InChI is InChI=1S/C15H25NO2/c1-11(2)12(3)15(17,8-9-16)13-6-5-7-14(10-13)18-4/h5-7,10-12,17H,8-9,16H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol?
(3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol has a molecular weight of 251.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-amino-3-(3-methoxyphenyl)-4,5-dimethylhexan-3-ol is sourced from PubChem (CID 68538917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).