3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol

C25H29NO4 — CID 135215394

IUPAC3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
SMILESCOc1ccc(C(OCC(N)C(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H29NO4/c1-18(27)24(26)17-30-25(19-7-5-4-6-8-19,20-9-13-22(28-2)14-10-20)21-11-15-23(29-3)16-12-21/h4-16,18,24,27H,17,26H2,1-3H3
InChIKeyQJFBUWPILFQLNF-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.72
Rot. Bonds9

About 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol

3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol (PubChem CID 135215394) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
PubChem CID135215394
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
SMILESCOc1ccc(C(OCC(N)C(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H29NO4/c1-18(27)24(26)17-30-25(19-7-5-4-6-8-19,20-9-13-22(28-2)14-10-20)21-11-15-23(29-3)16-12-21/h4-16,18,24,27H,17,26H2,1-3H3
InChIKeyQJFBUWPILFQLNF-UHFFFAOYSA-N
XLogP3.72
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(ethylamino)propan-2-ol
CID 135215406
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(4-phenoxyphenyl)methoxy]propan-2-ol
CID 10325161
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol?
The IUPAC name of 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol (CID 135215394) is 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol.
What is the SMILES notation for 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol?
The canonical SMILES for 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol is COc1ccc(C(OCC(N)C(C)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol?
The InChIKey is QJFBUWPILFQLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-18(27)24(26)17-30-25(19-7-5-4-6-8-19,20-9-13-22(28-2)14-10-20)21-11-15-23(29-3)16-12-21/h4-16,18,24,27H,17,26H2,1-3H3.
What are the key properties of 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol?
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol has a molecular weight of 407.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol is sourced from PubChem (CID 135215394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).