1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol

C26H31NO4 — CID 110194017

IUPAC1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CNCCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31NO4/c1-29-24-15-8-9-16-25(24)31-20-23(28)19-27-17-10-18-30-26(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-9,11-16,23,26-28H,10,17-20H2,1H3
InChIKeyLVNXINZZYPNKBQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.22
Rot. Bonds13

About 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol

1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol (PubChem CID 110194017) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
PubChem CID110194017
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
SMILESCOc1ccccc1OCC(O)CNCCCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31NO4/c1-29-24-15-8-9-16-25(24)31-20-23(28)19-27-17-10-18-30-26(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-9,11-16,23,26-28H,10,17-20H2,1H3
InChIKeyLVNXINZZYPNKBQ-UHFFFAOYSA-N
XLogP4.22
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid
CID 110194018
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-(2-benzhydryloxyethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 110193984
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
1-(2-methoxyphenoxy)-3-(2-methylprop-2-enylamino)propan-2-ol
CID 114616905
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
(2R)-1-[(E)-hex-3-enoxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 125487765
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol (CID 110194017) is 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol is COc1ccccc1OCC(O)CNCCCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol?
The InChIKey is LVNXINZZYPNKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-29-24-15-8-9-16-25(24)31-20-23(28)19-27-17-10-18-30-26(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-9,11-16,23,26-28H,10,17-20H2,1H3.
What are the key properties of 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol?
1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol has a molecular weight of 421.54 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 110194017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).