(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol

C25H31NO3 — CID 6666847

IUPAC(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol
SMILESC[C@@H]([C@H](O)CN(C)[C@H](C)c1ccc2ccccc2c1)[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C25H31NO3/c1-17(25(29)21-10-8-19(16-27)9-11-21)24(28)15-26(3)18(2)22-13-12-20-6-4-5-7-23(20)14-22/h4-14,17-18,24-25,27-29H,15-16H2,1-3H3/t17-,18+,24+,25+/m0/s1
InChIKeyJIOPDZZORRQHED-JSVJYBRWSA-N
MW393.53 g/mol
LogP4.06
Rot. Bonds8

About (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol

(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol (PubChem CID 6666847) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol
PubChem CID6666847
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol
SMILESC[C@@H]([C@H](O)CN(C)[C@H](C)c1ccc2ccccc2c1)[C@@H](O)c1ccc(CO)cc1
InChIInChI=1S/C25H31NO3/c1-17(25(29)21-10-8-19(16-27)9-11-21)24(28)15-26(3)18(2)22-13-12-20-6-4-5-7-23(20)14-22/h4-14,17-18,24-25,27-29H,15-16H2,1-3H3/t17-,18+,24+,25+/m0/s1
InChIKeyJIOPDZZORRQHED-JSVJYBRWSA-N
XLogP4.06
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[methyl(1-naphthalen-2-ylethyl)amino]propanoic acid
CID 65072356
N-methyl-N-(1-naphthalen-2-ylethyl)hydroxylamine
CID 134925805
4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 3595074
3-(dimethylamino)-2-naphthalen-2-yl-1-phenylpropan-1-ol
CID 22385898
2-(dimethylamino)-1-naphthalen-2-ylethanol
CID 60981028
N-chloro-N-methyl-1-naphthalen-2-ylethanamine
CID 135010068
2-[methyl(pentan-2-yl)amino]-1-naphthalen-2-ylethanol
CID 60970944
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-N-propan-2-ylacetamide
CID 125463943
2-(2,2-dimethylhydrazinyl)-1-naphthalen-2-ylethanol
CID 83014779
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691678
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 5017341
1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol
CID 4143332

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol?
The IUPAC name of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol (CID 6666847) is (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol.
What is the SMILES notation for (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol?
The canonical SMILES for (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol is C[C@@H]([C@H](O)CN(C)[C@H](C)c1ccc2ccccc2c1)[C@@H](O)c1ccc(CO)cc1.
What is the InChIKey of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol?
The InChIKey is JIOPDZZORRQHED-JSVJYBRWSA-N. The full InChI is InChI=1S/C25H31NO3/c1-17(25(29)21-10-8-19(16-27)9-11-21)24(28)15-26(3)18(2)22-13-12-20-6-4-5-7-23(20)14-22/h4-14,17-18,24-25,27-29H,15-16H2,1-3H3/t17-,18+,24+,25+/m0/s1.
What are the key properties of (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol?
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol has a molecular weight of 393.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol is sourced from PubChem (CID 6666847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).