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

C18H29NO4 — CID 14550295

IUPAC(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(OCCOCC2CC2)cc1
InChIInChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyJNDJPKHYZWRRIS-INIZCTEOSA-N
MW323.43 g/mol
LogP2.23
Rot. Bonds12

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

(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 14550295) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID14550295
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(OCCOCC2CC2)cc1
InChIInChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyJNDJPKHYZWRRIS-INIZCTEOSA-N
XLogP2.23
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.23
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)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride
CID 53347434
1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
CID 67900833
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-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 14550295) is (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1ccc(OCCOCC2CC2)cc1.
What is the InChIKey of (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is JNDJPKHYZWRRIS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO4/c1-14(2)19-11-16(20)13-23-18-7-5-17(6-8-18)22-10-9-21-12-15-3-4-15/h5-8,14-16,19-20H,3-4,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 14550295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).