1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

C24H33NO4 — CID 70046725

IUPAC1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccccc1Oc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C24H33NO4/c1-18(2)25-15-21(26)17-28-23-5-3-4-6-24(23)29-22-11-9-19(10-12-22)13-14-27-16-20-7-8-20/h3-6,9-12,18,20-21,25-26H,7-8,13-17H2,1-2H3
InChIKeyKMIVHWLEOCQHPW-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.19
Rot. Bonds13

About 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 70046725) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID70046725
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccccc1Oc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C24H33NO4/c1-18(2)25-15-21(26)17-28-23-5-3-4-6-24(23)29-22-11-9-19(10-12-22)13-14-27-16-20-7-8-20/h3-6,9-12,18,20-21,25-26H,7-8,13-17H2,1-2H3
InChIKeyKMIVHWLEOCQHPW-UHFFFAOYSA-N
XLogP4.19
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.19
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

acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
CID 67451404
1-(2-phenylethoxy)-3-(propan-2-ylamino)propan-2-ol
CID 14223890
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
CID 18782098
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 70046725) is 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccccc1Oc1ccc(CCOCC2CC2)cc1.
What is the InChIKey of 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is KMIVHWLEOCQHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-18(2)25-15-21(26)17-28-23-5-3-4-6-24(23)29-22-11-9-19(10-12-22)13-14-27-16-20-7-8-20/h3-6,9-12,18,20-21,25-26H,7-8,13-17H2,1-2H3.
What are the key properties of 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 399.53 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 70046725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).