2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride

C14H16ClNO3 — CID 153401304

IUPAC2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride
SMILESC#CCOc1ccc(C(O)CN)cc1OCC#C.Cl
InChIInChI=1S/C14H15NO3.ClH/c1-3-7-17-13-6-5-11(12(16)10-15)9-14(13)18-8-4-2;/h1-2,5-6,9,12,16H,7-8,10,15H2;1H
InChIKeyPPKDWHHSPQBROJ-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.12
Rot. Bonds6

About 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride

2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride (PubChem CID 153401304) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride
PubChem CID153401304
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride
SMILESC#CCOc1ccc(C(O)CN)cc1OCC#C.Cl
InChIInChI=1S/C14H15NO3.ClH/c1-3-7-17-13-6-5-11(12(16)10-15)9-14(13)18-8-4-2;/h1-2,5-6,9,12,16H,7-8,10,15H2;1H
InChIKeyPPKDWHHSPQBROJ-UHFFFAOYSA-N
XLogP1.12
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-bis(prop-2-ynoxy)phenyl]-2-prop-2-ynoxyethanamine
CID 146368815
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
bis(4-prop-2-ynoxyphenyl)methanol
CID 102483655
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
1-(4-ethoxy-3-methoxyphenyl)but-3-yn-1-ol
CID 82363015
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate
CID 11710961
4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene
CID 167266762
4-(2-amino-1-hydroxyethyl)-2-butoxyphenol
CID 54428460
(1S)-1-(2-prop-2-ynoxyphenyl)propan-1-ol
CID 63365133
4-[(1R)-2-amino-1-hydroxyethyl]-2-(1-hydroxyethoxy)phenol
CID 70003904

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride (CID 153401304) is 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride is C#CCOc1ccc(C(O)CN)cc1OCC#C.Cl.
What is the InChIKey of 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride?
The InChIKey is PPKDWHHSPQBROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3.ClH/c1-3-7-17-13-6-5-11(12(16)10-15)9-14(13)18-8-4-2;/h1-2,5-6,9,12,16H,7-8,10,15H2;1H.
What are the key properties of 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride?
2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 153401304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).