1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine

C16H18ClNO2 — CID 60955928

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
SMILESCOc1cc(C(N)Cc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C16H18ClNO2/c1-19-15-10-12(9-13(17)16(15)20-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14H,8,18H2,1-2H3
InChIKeySSBCHWNVKPPUPV-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.60
Rot. Bonds5

About 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine

1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine (PubChem CID 60955928) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
PubChem CID60955928
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
SMILESCOc1cc(C(N)Cc2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C16H18ClNO2/c1-19-15-10-12(9-13(17)16(15)20-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14H,8,18H2,1-2H3
InChIKeySSBCHWNVKPPUPV-UHFFFAOYSA-N
XLogP3.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanamine
CID 60955806
1-(4-chloro-3-methoxyphenyl)-2-phenylethanamine
CID 79701061
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
CID 62601776
(3-chloro-4,5-dimethoxyphenyl)-(4-ethylphenyl)methanamine
CID 62542898
1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine
CID 63655288
1-(3-chloro-4-methylphenyl)-2-phenylethanamine
CID 55162176
1-(3-chloro-4,5-dimethoxyphenyl)-4-methoxy-4-methylpentan-1-amine
CID 103035615
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 61077725
2-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 3052546
2-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-1-thiophen-2-ylethanamine
CID 21157645
1-(3,5-dimethylphenyl)-2-phenylethanamine
CID 60917697

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine (CID 60955928) is 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine is COc1cc(C(N)Cc2ccccc2)cc(Cl)c1OC.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine?
The InChIKey is SSBCHWNVKPPUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-19-15-10-12(9-13(17)16(15)20-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10,14H,8,18H2,1-2H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine?
1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine has a molecular weight of 291.78 g/mol, XLogP of 3.60, 5 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)-2-phenylethanamine is sourced from PubChem (CID 60955928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).