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

C20H33NO5 — CID 170341079

IUPACacetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(=O)O.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C18H29NO3.C2H4O2/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;1-2(3)4/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H3,(H,3,4)
InChIKeyGFSWUGQVHLMBSF-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.48
Rot. Bonds11

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

acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 170341079) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Nameacetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID170341079
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Nameacetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(=O)O.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C18H29NO3.C2H4O2/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;1-2(3)4/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H3,(H,3,4)
InChIKeyGFSWUGQVHLMBSF-UHFFFAOYSA-N
XLogP2.48
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
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
(Z)-but-2-enedioic acid;1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 158038084
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
[(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
(Z)-but-2-enedioic acid;(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol;(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;4-(2-hydroxyethyl)phenol;methane;tris((2S)-1-(propan-2-ylamino)-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol);4-(2-prop-2-enoxyethyl)phenol;(2R)-2-[[4-(2-prop-2-enoxyethyl)phenoxy]methyl]oxirane
CID 160599474

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 170341079) is acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(=O)O.CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.
What is the InChIKey of acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is GFSWUGQVHLMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.C2H4O2/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;1-2(3)4/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 367.49 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 170341079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).