(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol

C19H33NO2 — CID 11415574

IUPAC(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol
SMILESCCCCC[C@@H](Nc1ccc(OC)cc1)[C@@H](CO)CCCC
InChIInChI=1S/C19H33NO2/c1-4-6-8-10-19(16(15-21)9-7-5-2)20-17-11-13-18(22-3)14-12-17/h11-14,16,19-21H,4-10,15H2,1-3H3/t16-,19-/m1/s1
InChIKeyXMSXHOTXZWWPAA-VQIMIIECSA-N
MW307.48 g/mol
LogP4.85
Rot. Bonds12

About (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol

(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol (PubChem CID 11415574) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol.

Molecular Properties

Compound Name(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol
PubChem CID11415574
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol
SMILESCCCCC[C@@H](Nc1ccc(OC)cc1)[C@@H](CO)CCCC
InChIInChI=1S/C19H33NO2/c1-4-6-8-10-19(16(15-21)9-7-5-2)20-17-11-13-18(22-3)14-12-17/h11-14,16,19-21H,4-10,15H2,1-3H3/t16-,19-/m1/s1
InChIKeyXMSXHOTXZWWPAA-VQIMIIECSA-N
XLogP4.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
4-methoxy-N-(1-phenylhexyl)aniline
CID 43766012
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
2-(4-methoxyanilino)-3,5-dimethylhexan-1-ol
CID 114201074
4-methoxy-N-(1-phenylheptan-3-yl)aniline
CID 85304689
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
4-methoxy-2-(4-methoxyanilino)-4-methylpentan-1-ol
CID 106676177
N-[1-(4-methoxyphenyl)pentyl]aniline
CID 102396772
2-butylhexane-1,3-diol
CID 18522832
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol?
The IUPAC name of (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol (CID 11415574) is (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol.
What is the SMILES notation for (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol?
The canonical SMILES for (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol is CCCCC[C@@H](Nc1ccc(OC)cc1)[C@@H](CO)CCCC.
What is the InChIKey of (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol?
The InChIKey is XMSXHOTXZWWPAA-VQIMIIECSA-N. The full InChI is InChI=1S/C19H33NO2/c1-4-6-8-10-19(16(15-21)9-7-5-2)20-17-11-13-18(22-3)14-12-17/h11-14,16,19-21H,4-10,15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol?
(2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol has a molecular weight of 307.48 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-3-(4-methoxyanilino)octan-1-ol is sourced from PubChem (CID 11415574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).