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

C13H20ClNO2 — CID 170864443

IUPAC1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)ccc1OCCCCl
InChIInChI=1S/C13H20ClNO2/c1-10(15)8-11-4-5-12(13(9-11)16-2)17-7-3-6-14/h4-5,9-10H,3,6-8,15H2,1-2H3
InChIKeyCAEOJVLCIKZPPG-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.59
Rot. Bonds7

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

1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine (PubChem CID 170864443) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
PubChem CID170864443
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)ccc1OCCCCl
InChIInChI=1S/C13H20ClNO2/c1-10(15)8-11-4-5-12(13(9-11)16-2)17-7-3-6-14/h4-5,9-10H,3,6-8,15H2,1-2H3
InChIKeyCAEOJVLCIKZPPG-UHFFFAOYSA-N
XLogP2.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
CID 170864453
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 61494131
1-(3-methoxy-4-prop-2-enoxyphenyl)propan-2-amine
CID 60906895
4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252752
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
1-[3-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66039492
1-[3-ethoxy-4-(3-ethoxypropoxy)phenyl]propan-2-amine
CID 65181053
1-(3-ethoxy-4-hexoxyphenyl)propan-2-amine
CID 60906663

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine (CID 170864443) is 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine is COc1cc(CC(C)N)ccc1OCCCCl.
What is the InChIKey of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine?
The InChIKey is CAEOJVLCIKZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-10(15)8-11-4-5-12(13(9-11)16-2)17-7-3-6-14/h4-5,9-10H,3,6-8,15H2,1-2H3.
What are the key properties of 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine?
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 170864443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).