2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol

C17H20ClNO3 — CID 163450193

IUPAC2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol
SMILESCOCc1cc(C(O)NCCO)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3/c1-22-11-14-10-13(17(21)19-8-9-20)4-7-16(14)12-2-5-15(18)6-3-12/h2-7,10,17,19-21H,8-9,11H2,1H3
InChIKeyBFYGFVALIDIKOK-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.73
Rot. Bonds7

About 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol

2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol (PubChem CID 163450193) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol.

Molecular Properties

Compound Name2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol
PubChem CID163450193
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol
SMILESCOCc1cc(C(O)NCCO)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO3/c1-22-11-14-10-13(17(21)19-8-9-20)4-7-16(14)12-2-5-15(18)6-3-12/h2-7,10,17,19-21H,8-9,11H2,1H3
InChIKeyBFYGFVALIDIKOK-UHFFFAOYSA-N
XLogP2.73
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-3-(methoxymethyl)aniline
CID 59165672
1-(4-chlorophenyl)-2-(methoxymethyl)-4-methylsulfonylbenzene
CID 59165659
1-[4-(4-chlorophenyl)-3-(methoxymethyl)benzoyl]piperidin-4-one
CID 59165599
N-[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-N-ethylmethanesulfonamide
CID 59165670
CID 163599061
CID 163599061
butan-2-one;ethane;2-(methoxymethyl)-4-methyl-1-(4-methylphenyl)benzene
CID 142999553
4-(3,5-dichlorophenyl)-N-(1-fluoropropan-2-yl)-3-(methoxymethyl)benzamide
CID 70876689
[4-[2-(methoxymethyl)-4-(4-methylphenyl)phenyl]phenyl]methanol
CID 145122079
2-[5-chloro-2-(methoxymethyl)phenyl]propan-1-ol
CID 117306024
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
4-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]butan-2-ol
CID 64910692
N-[1-[4-(2,4-dichlorophenyl)phenyl]ethyl]propan-1-amine
CID 63428205

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol?
The IUPAC name of 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol (CID 163450193) is 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol.
What is the SMILES notation for 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol?
The canonical SMILES for 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol is COCc1cc(C(O)NCCO)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol?
The InChIKey is BFYGFVALIDIKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-22-11-14-10-13(17(21)19-8-9-20)4-7-16(14)12-2-5-15(18)6-3-12/h2-7,10,17,19-21H,8-9,11H2,1H3.
What are the key properties of 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol?
2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol has a molecular weight of 321.80 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-chlorophenyl)-3-(methoxymethyl)phenyl]-hydroxymethyl]amino]ethanol is sourced from PubChem (CID 163450193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).