[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine

C17H20ClNO2 — CID 43531016

IUPAC[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
SMILESCc1ccc(Cl)c(OCCCOc2cccc(CN)c2)c1
InChIInChI=1S/C17H20ClNO2/c1-13-6-7-16(18)17(10-13)21-9-3-8-20-15-5-2-4-14(11-15)12-19/h2,4-7,10-11H,3,8-9,12,19H2,1H3
InChIKeyVYDZGIRKZJJXGU-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.96
Rot. Bonds7

About [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine

[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine (PubChem CID 43531016) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
PubChem CID43531016
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
SMILESCc1ccc(Cl)c(OCCCOc2cccc(CN)c2)c1
InChIInChI=1S/C17H20ClNO2/c1-13-6-7-16(18)17(10-13)21-9-3-8-20-15-5-2-4-14(11-15)12-19/h2,4-7,10-11H,3,8-9,12,19H2,1H3
InChIKeyVYDZGIRKZJJXGU-UHFFFAOYSA-N
XLogP3.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.96
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

[3-[3-(2,4-dichlorophenoxy)propoxy]phenyl]methanamine
CID 43531172
[3-[2-(2-fluoro-5-methylphenoxy)ethoxy]phenyl]methanamine
CID 64854022
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 22683215
2-[4-[2-(2-chloro-5-methylphenoxy)ethoxy]phenyl]ethanamine
CID 43531012
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[(2-chloro-4-methylphenoxy)methyl]phenyl]methanamine
CID 62669892
[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 43530387
[4-[3-(2-fluoro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 64856154
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine (CID 43531016) is [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine is Cc1ccc(Cl)c(OCCCOc2cccc(CN)c2)c1.
What is the InChIKey of [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine?
The InChIKey is VYDZGIRKZJJXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-13-6-7-16(18)17(10-13)21-9-3-8-20-15-5-2-4-14(11-15)12-19/h2,4-7,10-11H,3,8-9,12,19H2,1H3.
What are the key properties of [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine?
[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine has a molecular weight of 305.81 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 43531016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).