[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine

C17H20ClNO2 — CID 22683215

IUPAC[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
SMILESCc1cc(OCCOc2cccc(CN)c2)cc(C)c1Cl
InChIInChI=1S/C17H20ClNO2/c1-12-8-16(9-13(2)17(12)18)21-7-6-20-15-5-3-4-14(10-15)11-19/h3-5,8-10H,6-7,11,19H2,1-2H3
InChIKeyNBTWDMJIDRIDAC-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.87
Rot. Bonds6

About [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine

[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine (PubChem CID 22683215) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
PubChem CID22683215
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
SMILESCc1cc(OCCOc2cccc(CN)c2)cc(C)c1Cl
InChIInChI=1S/C17H20ClNO2/c1-12-8-16(9-13(2)17(12)18)21-7-6-20-15-5-3-4-14(10-15)11-19/h3-5,8-10H,6-7,11,19H2,1-2H3
InChIKeyNBTWDMJIDRIDAC-UHFFFAOYSA-N
XLogP3.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methanamine
CID 20984235
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 20989430
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 43531016
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
2-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]ethanamine
CID 22681607
[3-[2-(2-methylpropoxy)ethoxy]phenyl]methanamine
CID 43254178
[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 62130694

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine (CID 22683215) is [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine is Cc1cc(OCCOc2cccc(CN)c2)cc(C)c1Cl.
What is the InChIKey of [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine?
The InChIKey is NBTWDMJIDRIDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-12-8-16(9-13(2)17(12)18)21-7-6-20-15-5-3-4-14(10-15)11-19/h3-5,8-10H,6-7,11,19H2,1-2H3.
What are the key properties of [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine?
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine has a molecular weight of 305.81 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 22683215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).