propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride

C18H30ClNO4 — CID 13040903

IUPACpropyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
SMILESCCCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl
InChIInChI=1S/C18H29NO4.ClH/c1-4-11-22-18(21)10-7-15-5-8-17(9-6-15)23-13-16(20)12-19-14(2)3;/h5-6,8-9,14,16,19-20H,4,7,10-13H2,1-3H3;1H
InChIKeyCLJYZAPZKXKQSW-UHFFFAOYSA-N
MW359.89 g/mol
LogP2.73
Rot. Bonds11

About propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride

propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride (PubChem CID 13040903) has the molecular formula C18H30ClNO4 and a molecular weight of 359.89 g/mol. Its IUPAC name is propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namepropyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
PubChem CID13040903
Molecular FormulaC18H30ClNO4
Molecular Weight359.89 g/mol
Exact Mass359.19
IUPAC Namepropyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
SMILESCCCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl
InChIInChI=1S/C18H29NO4.ClH/c1-4-11-22-18(21)10-7-15-5-8-17(9-6-15)23-13-16(20)12-19-14(2)3;/h5-6,8-9,14,16,19-20H,4,7,10-13H2,1-3H3;1H
InChIKeyCLJYZAPZKXKQSW-UHFFFAOYSA-N
XLogP2.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
methyl 3-[4-[2-hydroxy-3-[3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoyl-propan-2-ylamino]propoxy]phenyl]propanoate
CID 71587371
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
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
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3086127

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
The IUPAC name of propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride (CID 13040903) is propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride is CCCOC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl.
What is the InChIKey of propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
The InChIKey is CLJYZAPZKXKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.ClH/c1-4-11-22-18(21)10-7-15-5-8-17(9-6-15)23-13-16(20)12-19-14(2)3;/h5-6,8-9,14,16,19-20H,4,7,10-13H2,1-3H3;1H.
What are the key properties of propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride?
propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride has a molecular weight of 359.89 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 13040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).