(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol

C24H35NO2 — CID 2089097

IUPAC(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
SMILESCCCCCCNC[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C24H35NO2/c1-4-5-6-10-17-25-18-22(26)19-27-23-15-13-21(14-16-23)24(2,3)20-11-8-7-9-12-20/h7-9,11-16,22,25-26H,4-6,10,17-19H2,1-3H3/t22-/m0/s1
InChIKeyCMXDXGPJFDZWBN-QFIPXVFZSA-N
MW369.55 g/mol
LogP4.92
Rot. Bonds12

About (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol

(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (PubChem CID 2089097) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
PubChem CID2089097
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
SMILESCCCCCCNC[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C24H35NO2/c1-4-5-6-10-17-25-18-22(26)19-27-23-15-13-21(14-16-23)24(2,3)20-11-8-7-9-12-20/h7-9,11-16,22,25-26H,4-6,10,17-19H2,1-3H3/t22-/m0/s1
InChIKeyCMXDXGPJFDZWBN-QFIPXVFZSA-N
XLogP4.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 58779484
(2S)-1-amino-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 9159184
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol (CID 2089097) is (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is CCCCCCNC[C@H](O)COc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
The InChIKey is CMXDXGPJFDZWBN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H35NO2/c1-4-5-6-10-17-25-18-22(26)19-27-23-15-13-21(14-16-23)24(2,3)20-11-8-7-9-12-20/h7-9,11-16,22,25-26H,4-6,10,17-19H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol?
(2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol has a molecular weight of 369.55 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(hexylamino)-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 2089097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).