chloromethylbenzene;1-(dibenzylamino)ethanol

C23H26ClNO — CID 66601956

IUPACchloromethylbenzene;1-(dibenzylamino)ethanol
SMILESCC(O)N(Cc1ccccc1)Cc1ccccc1.ClCc1ccccc1
InChIInChI=1S/C16H19NO.C7H7Cl/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;8-6-7-4-2-1-3-5-7/h2-11,14,18H,12-13H2,1H3;1-5H,6H2
InChIKeyPMNRUYOHIZCLCC-UHFFFAOYSA-N
MW367.92 g/mol
LogP5.45
Rot. Bonds6

About chloromethylbenzene;1-(dibenzylamino)ethanol

chloromethylbenzene;1-(dibenzylamino)ethanol (PubChem CID 66601956) has the molecular formula C23H26ClNO and a molecular weight of 367.92 g/mol. Its IUPAC name is chloromethylbenzene;1-(dibenzylamino)ethanol.

Molecular Properties

Compound Namechloromethylbenzene;1-(dibenzylamino)ethanol
PubChem CID66601956
Molecular FormulaC23H26ClNO
Molecular Weight367.92 g/mol
Exact Mass367.17
IUPAC Namechloromethylbenzene;1-(dibenzylamino)ethanol
SMILESCC(O)N(Cc1ccccc1)Cc1ccccc1.ClCc1ccccc1
InChIInChI=1S/C16H19NO.C7H7Cl/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;8-6-7-4-2-1-3-5-7/h2-11,14,18H,12-13H2,1H3;1-5H,6H2
InChIKeyPMNRUYOHIZCLCC-UHFFFAOYSA-N
XLogP5.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl(1-hydroxyethyl)amino]ethanol;hydrochloride
CID 173430538
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
1-[benzyl-[4-[7-[4-[benzyl(1-hydroxyethyl)amino]butylamino]heptylamino]butyl]amino]ethanol
CID 19757907
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
CID 18435300
CID 18435300
chloromethylbenzene;methane
CID 174969037
chloromethylbenzene;ruthenium
CID 161305198
1-(N-benzylanilino)ethanol
CID 19010703
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;1-(dibenzylamino)ethanol?
The IUPAC name of chloromethylbenzene;1-(dibenzylamino)ethanol (CID 66601956) is chloromethylbenzene;1-(dibenzylamino)ethanol.
What is the SMILES notation for chloromethylbenzene;1-(dibenzylamino)ethanol?
The canonical SMILES for chloromethylbenzene;1-(dibenzylamino)ethanol is CC(O)N(Cc1ccccc1)Cc1ccccc1.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;1-(dibenzylamino)ethanol?
The InChIKey is PMNRUYOHIZCLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C7H7Cl/c1-14(18)17(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16;8-6-7-4-2-1-3-5-7/h2-11,14,18H,12-13H2,1H3;1-5H,6H2.
What are the key properties of chloromethylbenzene;1-(dibenzylamino)ethanol?
chloromethylbenzene;1-(dibenzylamino)ethanol has a molecular weight of 367.92 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;1-(dibenzylamino)ethanol is sourced from PubChem (CID 66601956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).