3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine

C13H20ClNO2 — CID 82353373

IUPAC3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
SMILESCc1cc(Cl)ccc1OCCCOCCCN
InChIInChI=1S/C13H20ClNO2/c1-11-10-12(14)4-5-13(11)17-9-3-8-16-7-2-6-15/h4-5,10H,2-3,6-9,15H2,1H3
InChIKeyQGTNDKNKPRPNFC-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.78
Rot. Bonds8

About 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine

3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine (PubChem CID 82353373) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
PubChem CID82353373
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
SMILESCc1cc(Cl)ccc1OCCCOCCCN
InChIInChI=1S/C13H20ClNO2/c1-11-10-12(14)4-5-13(11)17-9-3-8-16-7-2-6-15/h4-5,10H,2-3,6-9,15H2,1H3
InChIKeyQGTNDKNKPRPNFC-UHFFFAOYSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.78
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

1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methylpropan-2-amine
CID 82354110
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
CID 43531205
3-[3-(2-methylphenoxy)propoxy]propan-1-amine
CID 82353342
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478
2-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103411486

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine?
The IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine (CID 82353373) is 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine is Cc1cc(Cl)ccc1OCCCOCCCN.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine?
The InChIKey is QGTNDKNKPRPNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-11-10-12(14)4-5-13(11)17-9-3-8-16-7-2-6-15/h4-5,10H,2-3,6-9,15H2,1H3.
What are the key properties of 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine?
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine is sourced from PubChem (CID 82353373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).