N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol

C40H53ClN2O3 — CID 157052700

IUPACN-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol
SMILESCCN(CCCl)CCOC(c1ccccc1)c1ccccc1C.CCN(CCO)CCOC(c1ccccc1)c1ccccc1C
InChIInChI=1S/C20H26ClNO.C20H27NO2/c1-3-22(14-13-21)15-16-23-20(18-10-5-4-6-11-18)19-12-8-7-9-17(19)2;1-3-21(13-15-22)14-16-23-20(18-10-5-4-6-11-18)19-12-8-7-9-17(19)2/h4-12,20H,3,13-16H2,1-2H3;4-12,20,22H,3,13-16H2,1-2H3
InChIKeyAAJXIPKDORAJDI-UHFFFAOYSA-N
MW645.33 g/mol
LogP8.08
Rot. Bonds18

About N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol

N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol (PubChem CID 157052700) has the molecular formula C40H53ClN2O3 and a molecular weight of 645.33 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol
PubChem CID157052700
Molecular FormulaC40H53ClN2O3
Molecular Weight645.33 g/mol
Exact Mass644.37
IUPAC NameN-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol
SMILESCCN(CCCl)CCOC(c1ccccc1)c1ccccc1C.CCN(CCO)CCOC(c1ccccc1)c1ccccc1C
InChIInChI=1S/C20H26ClNO.C20H27NO2/c1-3-22(14-13-21)15-16-23-20(18-10-5-4-6-11-18)19-12-8-7-9-17(19)2;1-3-21(13-15-22)14-16-23-20(18-10-5-4-6-11-18)19-12-8-7-9-17(19)2/h4-12,20H,3,13-16H2,1-2H3;4-12,20,22H,3,13-16H2,1-2H3
InChIKeyAAJXIPKDORAJDI-UHFFFAOYSA-N
XLogP8.08
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.33
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol (CID 157052700) is N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol is CCN(CCCl)CCOC(c1ccccc1)c1ccccc1C.CCN(CCO)CCOC(c1ccccc1)c1ccccc1C.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol?
The InChIKey is AAJXIPKDORAJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.C20H27NO2/c1-3-22(14-13-21)15-16-23-20(18-10-5-4-6-11-18)19-12-8-7-9-17(19)2;1-3-21(13-15-22)14-16-23-20(18-10-5-4-6-11-18)19-12-8-7-9-17(19)2/h4-12,20H,3,13-16H2,1-2H3;4-12,20,22H,3,13-16H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol?
N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol has a molecular weight of 645.33 g/mol, XLogP of 8.08, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-[ethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]amino]ethanol is sourced from PubChem (CID 157052700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).