1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol

C27H33NO4 — CID 11604503

IUPAC1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(C(CCCNCC(O)COc2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H33NO4/c1-30-24-14-10-21(11-15-24)27(22-12-16-25(31-2)17-13-22)9-6-18-28-19-23(29)20-32-26-7-4-3-5-8-26/h3-5,7-8,10-17,23,27-29H,6,9,18-20H2,1-2H3
InChIKeyFEUAINIODMHATB-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.65
Rot. Bonds13

About 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol

1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol (PubChem CID 11604503) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
PubChem CID11604503
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol
SMILESCOc1ccc(C(CCCNCC(O)COc2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H33NO4/c1-30-24-14-10-21(11-15-24)27(22-12-16-25(31-2)17-13-22)9-6-18-28-19-23(29)20-32-26-7-4-3-5-8-26/h3-5,7-8,10-17,23,27-29H,6,9,18-20H2,1-2H3
InChIKeyFEUAINIODMHATB-UHFFFAOYSA-N
XLogP4.65
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.65
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

5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109
4-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]butan-2-ol
CID 64913738
1-(3-benzhydryloxypropylamino)-3-(4-methoxyphenoxy)propan-2-ol;oxalic acid
CID 110194018
1-[3-(dimethylamino)propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 60635246
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
bis(methyl N-[4-[3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-[4-(methoxycarbonylamino)phenyl]propyl]phenyl]carbamate);sulfate
CID 10213827
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399
(2S)-1-(4-methoxyphenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7025078
4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(4-methoxyphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633719

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol (CID 11604503) is 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol is COc1ccc(C(CCCNCC(O)COc2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol?
The InChIKey is FEUAINIODMHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-30-24-14-10-21(11-15-24)27(22-12-16-25(31-2)17-13-22)9-6-18-28-19-23(29)20-32-26-7-4-3-5-8-26/h3-5,7-8,10-17,23,27-29H,6,9,18-20H2,1-2H3.
What are the key properties of 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol?
1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol has a molecular weight of 435.56 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-methoxyphenyl)butylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 11604503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).