3-(3-chloro-4-ethoxyphenoxy)propan-1-amine

C11H16ClNO2 — CID 98783905

IUPAC3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
SMILESCCOc1ccc(OCCCN)cc1Cl
InChIInChI=1S/C11H16ClNO2/c1-2-14-11-5-4-9(8-10(11)12)15-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyQKMOXQWYILYNJO-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.47
Rot. Bonds6

About 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine

3-(3-chloro-4-ethoxyphenoxy)propan-1-amine (PubChem CID 98783905) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
PubChem CID98783905
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
SMILESCCOc1ccc(OCCCN)cc1Cl
InChIInChI=1S/C11H16ClNO2/c1-2-14-11-5-4-9(8-10(11)12)15-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyQKMOXQWYILYNJO-UHFFFAOYSA-N
XLogP2.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.47
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

2-(3-chloro-4-ethoxyphenoxy)ethanamine
CID 96671591
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
2-(4-ethoxy-3-fluorophenoxy)ethanamine
CID 96670711
2-(2-chloro-4-methoxyphenoxy)ethanamine;hydrochloride
CID 171150550
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
5-(3-chloro-4-fluorophenoxy)pentan-1-amine
CID 63877786
(E)-3-(3-chloro-4-ethoxyphenyl)prop-2-en-1-amine
CID 82284249
3-(4-ethoxy-2-prop-2-enylphenoxy)propan-1-amine
CID 62598605
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
4-(2,5-diethoxyphenyl)pentan-1-amine
CID 83942835

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine?
The IUPAC name of 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine (CID 98783905) is 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine?
The canonical SMILES for 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine is CCOc1ccc(OCCCN)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine?
The InChIKey is QKMOXQWYILYNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-2-14-11-5-4-9(8-10(11)12)15-7-3-6-13/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine?
3-(3-chloro-4-ethoxyphenoxy)propan-1-amine has a molecular weight of 229.71 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxyphenoxy)propan-1-amine is sourced from PubChem (CID 98783905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).