3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine

C17H27Cl2NO2 — CID 29223105

IUPAC3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCCC)c(Cl)c1
InChIInChI=1S/C17H27Cl2NO2/c1-3-5-9-21-10-6-7-20-13-14-11-15(18)17(16(19)12-14)22-8-4-2/h11-12,20H,3-10,13H2,1-2H3
InChIKeyHWGMLGGMRNQVQH-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.08
Rot. Bonds12

About 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine

3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine (PubChem CID 29223105) has the molecular formula C17H27Cl2NO2 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
PubChem CID29223105
Molecular FormulaC17H27Cl2NO2
Molecular Weight348.31 g/mol
Exact Mass347.14
IUPAC Name3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cc(Cl)c(OCCC)c(Cl)c1
InChIInChI=1S/C17H27Cl2NO2/c1-3-5-9-21-10-6-7-20-13-14-11-15(18)17(16(19)12-14)22-8-4-2/h11-12,20H,3-10,13H2,1-2H3
InChIKeyHWGMLGGMRNQVQH-UHFFFAOYSA-N
XLogP5.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.08
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

3-butoxy-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 17207747
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]pentan-1-amine
CID 29226512
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[(3,5-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82941583
N-[(3,5-dichloro-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 29241424
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157748
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
3-butoxy-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207701
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine (CID 29223105) is 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine is CCCCOCCCNCc1cc(Cl)c(OCCC)c(Cl)c1.
What is the InChIKey of 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine?
The InChIKey is HWGMLGGMRNQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NO2/c1-3-5-9-21-10-6-7-20-13-14-11-15(18)17(16(19)12-14)22-8-4-2/h11-12,20H,3-10,13H2,1-2H3.
What are the key properties of 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine?
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 29223105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).