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

C18H30ClNO3 — CID 18782098

IUPAC1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
SMILESCC(C)NCCC(O)Oc1ccc(CCOCC2CC2)cc1.Cl
InChIInChI=1S/C18H29NO3.ClH/c1-14(2)19-11-9-18(20)22-17-7-5-15(6-8-17)10-12-21-13-16-3-4-16;/h5-8,14,16,18-20H,3-4,9-13H2,1-2H3;1H
InChIKeyUWTPGPGYFLMAET-UHFFFAOYSA-N
MW343.89 g/mol
LogP3.16
Rot. Bonds11

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

1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride (PubChem CID 18782098) has the molecular formula C18H30ClNO3 and a molecular weight of 343.89 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
PubChem CID18782098
Molecular FormulaC18H30ClNO3
Molecular Weight343.89 g/mol
Exact Mass343.19
IUPAC Name1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
SMILESCC(C)NCCC(O)Oc1ccc(CCOCC2CC2)cc1.Cl
InChIInChI=1S/C18H29NO3.ClH/c1-14(2)19-11-9-18(20)22-17-7-5-15(6-8-17)10-12-21-13-16-3-4-16;/h5-8,14,16,18-20H,3-4,9-13H2,1-2H3;1H
InChIKeyUWTPGPGYFLMAET-UHFFFAOYSA-N
XLogP3.16
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol
CID 90765056
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111392814
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
(2S)-1-(2-aminoethylamino)-3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]propan-2-ol
CID 54292131
N-[2-(cyclobutylmethoxy)ethyl]propan-2-amine
CID 65458090
1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
CID 67900833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride?
The IUPAC name of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride (CID 18782098) is 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride is CC(C)NCCC(O)Oc1ccc(CCOCC2CC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride?
The InChIKey is UWTPGPGYFLMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-9-18(20)22-17-7-5-15(6-8-17)10-12-21-13-16-3-4-16;/h5-8,14,16,18-20H,3-4,9-13H2,1-2H3;1H.
What are the key properties of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride?
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride has a molecular weight of 343.89 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 18782098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).