acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol

C18H22ClNO4 — CID 45100113

IUPACacetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
SMILESCC(=O)O.OCCNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H18ClNO2.C2H4O2/c17-15-5-1-14(2-6-15)12-20-16-7-3-13(4-8-16)11-18-9-10-19;1-2(3)4/h1-8,18-19H,9-12H2;1H3,(H,3,4)
InChIKeyXLOOIOQOUQYKDS-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.09
Rot. Bonds7

About acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol

acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol (PubChem CID 45100113) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Nameacetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
PubChem CID45100113
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Nameacetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
SMILESCC(=O)O.OCCNCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H18ClNO2.C2H4O2/c17-15-5-1-14(2-6-15)12-20-16-7-3-13(4-8-16)11-18-9-10-19;1-2(3)4/h1-8,18-19H,9-12H2;1H3,(H,3,4)
InChIKeyXLOOIOQOUQYKDS-UHFFFAOYSA-N
XLogP3.09
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 4721972
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 17211516
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290745
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720085
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
(2R)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 40761793
2-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 146309825
N',N'-dibutyl-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214465
(2,2,2-trifluoroacetyl) 3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propanoate
CID 87180154
1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290395
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6458719

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol?
The IUPAC name of acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol (CID 45100113) is acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol is CC(=O)O.OCCNCc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol?
The InChIKey is XLOOIOQOUQYKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2.C2H4O2/c17-15-5-1-14(2-6-15)12-20-16-7-3-13(4-8-16)11-18-9-10-19;1-2(3)4/h1-8,18-19H,9-12H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol?
acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol has a molecular weight of 351.83 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 45100113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).