2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline

C22H32N2O4 — CID 10916091

IUPAC2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(C[C@@H](C)[C@@H](C)Cc2cc(OC)c(OC)cc2N)cc1OC
InChIInChI=1S/C22H32N2O4/c1-13(7-15-9-19(25-3)21(27-5)11-17(15)23)14(2)8-16-10-20(26-4)22(28-6)12-18(16)24/h9-14H,7-8,23-24H2,1-6H3/t13-,14+
InChIKeySQYDBDYFBPIJDY-OKILXGFUSA-N
MW388.51 g/mol
LogP3.94
Rot. Bonds9

About 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline

2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline (PubChem CID 10916091) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline
PubChem CID10916091
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(C[C@@H](C)[C@@H](C)Cc2cc(OC)c(OC)cc2N)cc1OC
InChIInChI=1S/C22H32N2O4/c1-13(7-15-9-19(25-3)21(27-5)11-17(15)23)14(2)8-16-10-20(26-4)22(28-6)12-18(16)24/h9-14H,7-8,23-24H2,1-6H3/t13-,14+
InChIKeySQYDBDYFBPIJDY-OKILXGFUSA-N
XLogP3.94
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline?
The IUPAC name of 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline (CID 10916091) is 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline.
What is the SMILES notation for 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline?
The canonical SMILES for 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline is COc1cc(N)c(C[C@@H](C)[C@@H](C)Cc2cc(OC)c(OC)cc2N)cc1OC.
What is the InChIKey of 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline?
The InChIKey is SQYDBDYFBPIJDY-OKILXGFUSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-13(7-15-9-19(25-3)21(27-5)11-17(15)23)14(2)8-16-10-20(26-4)22(28-6)12-18(16)24/h9-14H,7-8,23-24H2,1-6H3/t13-,14+.
What are the key properties of 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline?
2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline has a molecular weight of 388.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-4-(2-amino-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-4,5-dimethoxyaniline is sourced from PubChem (CID 10916091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).