N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride

C20H27Cl2NO3 — CID 3048671

IUPACN-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride
SMILESCOc1ccccc1OCCN(CCCl)CCOc1ccccc1C.Cl
InChIInChI=1S/C20H26ClNO3.ClH/c1-17-7-3-4-8-18(17)24-15-13-22(12-11-21)14-16-25-20-10-6-5-9-19(20)23-2;/h3-10H,11-16H2,1-2H3;1H
InChIKeyLOWOBAAJJNVUPR-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.42
Rot. Bonds11

About N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride

N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride (PubChem CID 3048671) has the molecular formula C20H27Cl2NO3 and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride
PubChem CID3048671
Molecular FormulaC20H27Cl2NO3
Molecular Weight400.35 g/mol
Exact Mass399.14
IUPAC NameN-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride
SMILESCOc1ccccc1OCCN(CCCl)CCOc1ccccc1C.Cl
InChIInChI=1S/C20H26ClNO3.ClH/c1-17-7-3-4-8-18(17)24-15-13-22(12-11-21)14-16-25-20-10-6-5-9-19(20)23-2;/h3-10H,11-16H2,1-2H3;1H
InChIKeyLOWOBAAJJNVUPR-UHFFFAOYSA-N
XLogP4.42
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
2-[2-methoxyethyl-[2-(2-methoxyphenoxy)ethyl]amino]ethanol
CID 115613810
N-(2-chloroethyl)-N-[2-(2-phenylphenoxy)ethyl]propan-1-amine;hydrochloride
CID 24843959
N-butyl-N-[3-(2-methoxyphenoxy)propyl]butan-1-amine
CID 5262106
2-[benzyl-[2-(2-methylphenoxy)ethyl]amino]ethanol
CID 60685253
N-(2-chloroethyl)-N-ethyl-2-naphthalen-1-yloxyethanamine;hydrochloride
CID 24847300
1-[2-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]butan-1-one
CID 3788085
N,N-diethyl-2-[2-(2-methylphenoxy)ethoxy]ethanamine
CID 31196232
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
1-(chloromethoxy)-2-methoxybenzene
CID 12696124
2-acridin-4-yloxy-N,N-bis(2-chloroethyl)ethanamine;hydrochloride
CID 11661283
1-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424438

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride (CID 3048671) is N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride is COc1ccccc1OCCN(CCCl)CCOc1ccccc1C.Cl.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride?
The InChIKey is LOWOBAAJJNVUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3.ClH/c1-17-7-3-4-8-18(17)24-15-13-22(12-11-21)14-16-25-20-10-6-5-9-19(20)23-2;/h3-10H,11-16H2,1-2H3;1H.
What are the key properties of N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride?
N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(2-methoxyphenoxy)ethyl]-2-(2-methylphenoxy)ethanamine;hydrochloride is sourced from PubChem (CID 3048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).