1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine

C17H28ClNO2 — CID 63417042

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C17H28ClNO2/c1-5-7-8-9-15(19-10-6-2)13-11-14(18)17(21-4)16(12-13)20-3/h11-12,15,19H,5-10H2,1-4H3
InChIKeySWYKGRUDRASOET-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.98
Rot. Bonds10

About 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine

1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine (PubChem CID 63417042) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine
PubChem CID63417042
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C17H28ClNO2/c1-5-7-8-9-15(19-10-6-2)13-11-14(18)17(21-4)16(12-13)20-3/h11-12,15,19H,5-10H2,1-4H3
InChIKeySWYKGRUDRASOET-UHFFFAOYSA-N
XLogP4.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 62601956
1-(3-chloro-4,5-dimethoxyphenyl)hexylhydrazine
CID 105204626
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 61380659
1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 79179774
1-(3,4-dimethoxyphenyl)-N-propylheptan-1-amine
CID 63414063
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 60956072
1-(3-methoxy-4-methylphenyl)-N-propyloctan-1-amine
CID 115832136
1-(3-chloro-4,5-dimethoxyphenyl)-3-methyl-N-propylbut-2-en-1-amine
CID 79189524
1-(3-chloro-4,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
CID 104804947
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
1-(3-chloro-4-iodophenyl)-N-propylnonan-1-amine
CID 103214904
1-(3-chloro-4,5-dimethoxyphenyl)-3-ethyl-N-methylpentan-1-amine
CID 82923305

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine (CID 63417042) is 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine is CCCCCC(NCCC)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine?
The InChIKey is SWYKGRUDRASOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-5-7-8-9-15(19-10-6-2)13-11-14(18)17(21-4)16(12-13)20-3/h11-12,15,19H,5-10H2,1-4H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine?
1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)-N-propylhexan-1-amine is sourced from PubChem (CID 63417042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).