[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine

C16H17Cl2NO3 — CID 22682500

IUPAC[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1OCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-20-14-5-2-11(10-19)8-16(14)22-7-6-21-15-9-12(17)3-4-13(15)18/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeyBLVILPCLAYSTPK-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.92
Rot. Bonds7

About [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine

[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine (PubChem CID 22682500) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
PubChem CID22682500
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1OCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H17Cl2NO3/c1-20-14-5-2-11(10-19)8-16(14)22-7-6-21-15-9-12(17)3-4-13(15)18/h2-5,8-9H,6-7,10,19H2,1H3
InChIKeyBLVILPCLAYSTPK-UHFFFAOYSA-N
XLogP3.92
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-methoxy-3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20992369
(4-chloro-3-methoxyphenyl)methanamine;hydrochloride
CID 19701901
[4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112587988
[3-[(4-chloro-2-fluorophenyl)methoxy]-4-methoxyphenyl]methanamine
CID 114847771
[3-(2,5-dichlorophenyl)-4-methoxyphenyl]methanamine
CID 39233257
[4-methoxy-3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20987904
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
[3-chloro-4-[2-(2,5-dichlorophenoxy)ethoxy]-5-ethoxyphenyl]methanamine
CID 22679990
[4-[(2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 22688669
4-chloro-2-(2-chloroethoxy)-1-methoxybenzene
CID 19982180
(3-heptoxy-4-methoxyphenyl)methanamine
CID 43129051
(4-methoxy-3-pentoxyphenyl)methanamine;hydrochloride
CID 19871589

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine?
The IUPAC name of [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine (CID 22682500) is [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1OCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine?
The InChIKey is BLVILPCLAYSTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-20-14-5-2-11(10-19)8-16(14)22-7-6-21-15-9-12(17)3-4-13(15)18/h2-5,8-9H,6-7,10,19H2,1H3.
What are the key properties of [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine?
[3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine has a molecular weight of 342.22 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,5-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methanamine is sourced from PubChem (CID 22682500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).