2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine

C13H20ClNO3 — CID 65024222

IUPAC2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCC(Cl)CNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H20ClNO3/c1-16-9-11(14)8-15-7-10-4-5-12(17-2)13(6-10)18-3/h4-6,11,15H,7-9H2,1-3H3
InChIKeyRDWHIKMMMYCVER-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.05
Rot. Bonds8

About 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 65024222) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
PubChem CID65024222
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCC(Cl)CNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H20ClNO3/c1-16-9-11(14)8-15-7-10-4-5-12(17-2)13(6-10)18-3/h4-6,11,15H,7-9H2,1-3H3
InChIKeyRDWHIKMMMYCVER-UHFFFAOYSA-N
XLogP2.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-1-amine
CID 65024159
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275
1-N-[(3,4-dimethoxyphenyl)methyl]butane-1,2-diamine
CID 83957273
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 65021527
2-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115592709
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)propan-1-amine
CID 22026298
N'-[(3,4-dimethoxyphenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441147
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine (CID 65024222) is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine is COCC(Cl)CNCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is RDWHIKMMMYCVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-16-9-11(14)8-15-7-10-4-5-12(17-2)13(6-10)18-3/h4-6,11,15H,7-9H2,1-3H3.
What are the key properties of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine?
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 273.76 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 65024222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).