1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol

C13H20ClNO3 — CID 151046701

IUPAC1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol
SMILESCOc1ccc(CCNCCC(O)Cl)cc1OC
InChIInChI=1S/C13H20ClNO3/c1-17-11-4-3-10(9-12(11)18-2)5-7-15-8-6-13(14)16/h3-4,9,13,15-16H,5-8H2,1-2H3
InChIKeyMDFYJMQMMKMAJO-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.78
Rot. Bonds8

About 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol

1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol (PubChem CID 151046701) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol
PubChem CID151046701
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol
SMILESCOc1ccc(CCNCCC(O)Cl)cc1OC
InChIInChI=1S/C13H20ClNO3/c1-17-11-4-3-10(9-12(11)18-2)5-7-15-8-6-13(14)16/h3-4,9,13,15-16H,5-8H2,1-2H3
InChIKeyMDFYJMQMMKMAJO-UHFFFAOYSA-N
XLogP1.78
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
CID 60689859
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44522461
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
CID 57009511
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-indol-1-ylpropan-2-ol
CID 7037495

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol?
The IUPAC name of 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol (CID 151046701) is 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol.
What is the SMILES notation for 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol?
The canonical SMILES for 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol is COc1ccc(CCNCCC(O)Cl)cc1OC.
What is the InChIKey of 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol?
The InChIKey is MDFYJMQMMKMAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-17-11-4-3-10(9-12(11)18-2)5-7-15-8-6-13(14)16/h3-4,9,13,15-16H,5-8H2,1-2H3.
What are the key properties of 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol?
1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol has a molecular weight of 273.76 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol is sourced from PubChem (CID 151046701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).