2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol

C30H47NO2 — CID 110177895

IUPAC2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
SMILESCCCCCCCCCCCCc1ccc(C(O)CCNC(C)C(O)c2ccccc2)cc1
InChIInChI=1S/C30H47NO2/c1-3-4-5-6-7-8-9-10-11-13-16-26-19-21-27(22-20-26)29(32)23-24-31-25(2)30(33)28-17-14-12-15-18-28/h12,14-15,17-22,25,29-33H,3-11,13,16,23-24H2,1-2H3
InChIKeyAWGYEXHKZGNDSB-UHFFFAOYSA-N
MW453.71 g/mol
LogP7.29
Rot. Bonds18

About 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol

2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol (PubChem CID 110177895) has the molecular formula C30H47NO2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
PubChem CID110177895
Molecular FormulaC30H47NO2
Molecular Weight453.71 g/mol
Exact Mass453.36
IUPAC Name2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
SMILESCCCCCCCCCCCCc1ccc(C(O)CCNC(C)C(O)c2ccccc2)cc1
InChIInChI=1S/C30H47NO2/c1-3-4-5-6-7-8-9-10-11-13-16-26-19-21-27(22-20-26)29(32)23-24-31-25(2)30(33)28-17-14-12-15-18-28/h12,14-15,17-22,25,29-33H,3-11,13,16,23-24H2,1-2H3
InChIKeyAWGYEXHKZGNDSB-UHFFFAOYSA-N
XLogP7.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 57.29
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-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol
CID 110177881
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
1-(4-butylphenyl)butan-1-ol
CID 61088483
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
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-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol?
The IUPAC name of 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol (CID 110177895) is 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol?
The canonical SMILES for 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol is CCCCCCCCCCCCc1ccc(C(O)CCNC(C)C(O)c2ccccc2)cc1.
What is the InChIKey of 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol?
The InChIKey is AWGYEXHKZGNDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO2/c1-3-4-5-6-7-8-9-10-11-13-16-26-19-21-27(22-20-26)29(32)23-24-31-25(2)30(33)28-17-14-12-15-18-28/h12,14-15,17-22,25,29-33H,3-11,13,16,23-24H2,1-2H3.
What are the key properties of 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol?
2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol has a molecular weight of 453.71 g/mol, XLogP of 7.29, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 110177895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).