2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol

C27H41NO2 — CID 110177881

IUPAC2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol
SMILESCCCCCCCCCc1ccc(C(O)CCNC(C)C(O)c2ccccc2)cc1
InChIInChI=1S/C27H41NO2/c1-3-4-5-6-7-8-10-13-23-16-18-24(19-17-23)26(29)20-21-28-22(2)27(30)25-14-11-9-12-15-25/h9,11-12,14-19,22,26-30H,3-8,10,13,20-21H2,1-2H3
InChIKeyYEDWFNZHCNESNW-UHFFFAOYSA-N
MW411.63 g/mol
LogP6.11
Rot. Bonds15

About 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol

2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol (PubChem CID 110177881) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol
PubChem CID110177881
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol
SMILESCCCCCCCCCc1ccc(C(O)CCNC(C)C(O)c2ccccc2)cc1
InChIInChI=1S/C27H41NO2/c1-3-4-5-6-7-8-10-13-23-16-18-24(19-17-23)26(29)20-21-28-22(2)27(30)25-14-11-9-12-15-25/h9,11-12,14-19,22,26-30H,3-8,10,13,20-21H2,1-2H3
InChIKeyYEDWFNZHCNESNW-UHFFFAOYSA-N
XLogP6.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
CID 110177895
2-[[3-hydroxy-3-(4-methoxyphenyl)propyl]amino]-1-phenylpropan-1-ol
CID 110174261
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
2-(propylamino)-1-(4-propylphenyl)propan-1-ol
CID 82316044
(1R)-1-phenyloctan-1-ol
CID 12794259
1-(4-hexylphenyl)-3-methyl-2-(methylamino)butan-1-ol
CID 82315751
cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
1-(4-butylphenyl)butan-1-ol
CID 61088483
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol
CID 158106659

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol?
The IUPAC name of 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol (CID 110177881) is 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol?
The canonical SMILES for 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol is CCCCCCCCCc1ccc(C(O)CCNC(C)C(O)c2ccccc2)cc1.
What is the InChIKey of 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol?
The InChIKey is YEDWFNZHCNESNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-3-4-5-6-7-8-10-13-23-16-18-24(19-17-23)26(29)20-21-28-22(2)27(30)25-14-11-9-12-15-25/h9,11-12,14-19,22,26-30H,3-8,10,13,20-21H2,1-2H3.
What are the key properties of 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol?
2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol has a molecular weight of 411.63 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 110177881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).