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

C13H20ClNO2 — CID 170867447

IUPAC3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
SMILESCOc1cc(CCCN)ccc1OCCCCl
InChIInChI=1S/C13H20ClNO2/c1-16-13-10-11(4-2-8-15)5-6-12(13)17-9-3-7-14/h5-6,10H,2-4,7-9,15H2,1H3
InChIKeyQTQDWIHOIBAUFY-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.59
Rot. Bonds8

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

3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine (PubChem CID 170867447) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
PubChem CID170867447
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
SMILESCOc1cc(CCCN)ccc1OCCCCl
InChIInChI=1S/C13H20ClNO2/c1-16-13-10-11(4-2-8-15)5-6-12(13)17-9-3-7-14/h5-6,10H,2-4,7-9,15H2,1H3
InChIKeyQTQDWIHOIBAUFY-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propan-1-amine
CID 170879181
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 82186044
3-(3,4-didecoxyphenyl)propan-1-amine
CID 170867431
2-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 22685432
2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]propan-1-amine
CID 170867828
4-[3-[4-(3-chloropropoxy)-3-methoxyphenyl]propyl]morpholine
CID 170869317
[3-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503
3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine?
The IUPAC name of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine (CID 170867447) is 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine?
The canonical SMILES for 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine is COc1cc(CCCN)ccc1OCCCCl.
What is the InChIKey of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine?
The InChIKey is QTQDWIHOIBAUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-16-13-10-11(4-2-8-15)5-6-12(13)17-9-3-7-14/h5-6,10H,2-4,7-9,15H2,1H3.
What are the key properties of 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine?
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine has a molecular weight of 257.76 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine is sourced from PubChem (CID 170867447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).