(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol

C21H29NO2 — CID 2124057

IUPAC(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCCCCNC[C@H](O)CO[C@@H](c1ccccc1)c1ccccc1C
InChIInChI=1S/C21H29NO2/c1-3-4-14-22-15-19(23)16-24-21(18-11-6-5-7-12-18)20-13-9-8-10-17(20)2/h5-13,19,21-23H,3-4,14-16H2,1-2H3/t19-,21-/m0/s1
InChIKeyCHVOWXWAJUQTSR-FPOVZHCZSA-N
MW327.47 g/mol
LogP3.85
Rot. Bonds10

About (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol

(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 2124057) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID2124057
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCCCCNC[C@H](O)CO[C@@H](c1ccccc1)c1ccccc1C
InChIInChI=1S/C21H29NO2/c1-3-4-14-22-15-19(23)16-24-21(18-11-6-5-7-12-18)20-13-9-8-10-17(20)2/h5-13,19,21-23H,3-4,14-16H2,1-2H3/t19-,21-/m0/s1
InChIKeyCHVOWXWAJUQTSR-FPOVZHCZSA-N
XLogP3.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.85
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

1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
(2S)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-[(R)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 7872448
5,5-diethyl-3-[(2R)-2-hydroxy-3-[(S)-(2-methylphenyl)-phenylmethoxy]propyl]imidazolidine-2,4-dione
CID 31571826
1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 110194017
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
CID 74616304
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
(2S)-1-benzhydryloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2116069
(2R)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 31062141

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol (CID 2124057) is (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol is CCCCNC[C@H](O)CO[C@@H](c1ccccc1)c1ccccc1C.
What is the InChIKey of (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is CHVOWXWAJUQTSR-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-4-14-22-15-19(23)16-24-21(18-11-6-5-7-12-18)20-13-9-8-10-17(20)2/h5-13,19,21-23H,3-4,14-16H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol?
(2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 327.47 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(butylamino)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 2124057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).