[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine

C17H20ClNO2 — CID 43531205

IUPAC[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
SMILESCc1cc(Cl)ccc1OCCCOc1ccc(CN)cc1
InChIInChI=1S/C17H20ClNO2/c1-13-11-15(18)5-8-17(13)21-10-2-9-20-16-6-3-14(12-19)4-7-16/h3-8,11H,2,9-10,12,19H2,1H3
InChIKeySOOQVLZWWFTYGO-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.96
Rot. Bonds7

About [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine

[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine (PubChem CID 43531205) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
PubChem CID43531205
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
SMILESCc1cc(Cl)ccc1OCCCOc1ccc(CN)cc1
InChIInChI=1S/C17H20ClNO2/c1-13-11-15(18)5-8-17(13)21-10-2-9-20-16-6-3-14(12-19)4-7-16/h3-8,11H,2,9-10,12,19H2,1H3
InChIKeySOOQVLZWWFTYGO-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

[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 20992565
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
[4-[3-(2-fluoro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 64856154
[4-[3-(3-fluoro-4-methylphenoxy)propoxy]phenyl]methanamine
CID 107168782
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
[3-[3-(2,4-dichlorophenoxy)propoxy]phenyl]methanamine
CID 43531172
4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene
CID 142193232
[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 20988768
1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354110
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine (CID 43531205) is [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine is Cc1cc(Cl)ccc1OCCCOc1ccc(CN)cc1.
What is the InChIKey of [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine?
The InChIKey is SOOQVLZWWFTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-13-11-15(18)5-8-17(13)21-10-2-9-20-16-6-3-14(12-19)4-7-16/h3-8,11H,2,9-10,12,19H2,1H3.
What are the key properties of [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine?
[4-[3-(4-chloro-2-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 [4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 43531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).