1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol

C20H28N2O2 — CID 111336525

IUPAC1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol
SMILESCCc1ccc(CNc2ccc(OCC(O)CN(C)C)cc2)cc1
InChIInChI=1S/C20H28N2O2/c1-4-16-5-7-17(8-6-16)13-21-18-9-11-20(12-10-18)24-15-19(23)14-22(2)3/h5-12,19,21,23H,4,13-15H2,1-3H3
InChIKeyJFCPPALFRIZCHM-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.16
Rot. Bonds9

About 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol

1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol (PubChem CID 111336525) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol
PubChem CID111336525
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol
SMILESCCc1ccc(CNc2ccc(OCC(O)CN(C)C)cc2)cc1
InChIInChI=1S/C20H28N2O2/c1-4-16-5-7-17(8-6-16)13-21-18-9-11-20(12-10-18)24-15-19(23)14-22(2)3/h5-12,19,21,23H,4,13-15H2,1-3H3
InChIKeyJFCPPALFRIZCHM-UHFFFAOYSA-N
XLogP3.16
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336503
1-(dimethylamino)-3-[4-[(3-methylphenyl)methylamino]phenoxy]propan-2-ol
CID 111336489
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol (CID 111336525) is 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol is CCc1ccc(CNc2ccc(OCC(O)CN(C)C)cc2)cc1.
What is the InChIKey of 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol?
The InChIKey is JFCPPALFRIZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-16-5-7-17(8-6-16)13-21-18-9-11-20(12-10-18)24-15-19(23)14-22(2)3/h5-12,19,21,23H,4,13-15H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol?
1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol has a molecular weight of 328.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol is sourced from PubChem (CID 111336525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).