1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine

C14H22ClNO3 — CID 170864453

IUPAC1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)ccc1OCCOCCCl
InChIInChI=1S/C14H22ClNO3/c1-11(16)9-12-3-4-13(14(10-12)17-2)19-8-7-18-6-5-15/h3-4,10-11H,5-9,16H2,1-2H3
InChIKeyDDWHTVRZTQVMPA-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.22
Rot. Bonds9

About 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine

1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine (PubChem CID 170864453) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
PubChem CID170864453
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)ccc1OCCOCCCl
InChIInChI=1S/C14H22ClNO3/c1-11(16)9-12-3-4-13(14(10-12)17-2)19-8-7-18-6-5-15/h3-4,10-11H,5-9,16H2,1-2H3
InChIKeyDDWHTVRZTQVMPA-UHFFFAOYSA-N
XLogP2.22
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455589
1-(3-methoxy-4-prop-2-enoxyphenyl)propan-2-amine
CID 60906895
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 61494131
4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252752
4-(chloromethyl)-2-methoxy-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180693
1-[4-methoxy-3-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455598
1-[3-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66039492
1-[3-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]propan-2-amine
CID 107693080
1-[3-ethoxy-4-(3-ethoxypropoxy)phenyl]propan-2-amine
CID 65181053

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine (CID 170864453) is 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine is COc1cc(CC(C)N)ccc1OCCOCCCl.
What is the InChIKey of 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine?
The InChIKey is DDWHTVRZTQVMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-11(16)9-12-3-4-13(14(10-12)17-2)19-8-7-18-6-5-15/h3-4,10-11H,5-9,16H2,1-2H3.
What are the key properties of 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine?
1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine has a molecular weight of 287.79 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 170864453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).