2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine

C16H16Cl3NO — CID 112538861

IUPAC2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
SMILESCOc1ccc(C(CN)Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-21-16-5-3-11(8-15(16)19)12(9-20)6-10-2-4-13(17)14(18)7-10/h2-5,7-8,12H,6,9,20H2,1H3
InChIKeyUBHALDAUDXNKNQ-UHFFFAOYSA-N
MW344.67 g/mol
LogP4.94
Rot. Bonds5

About 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine

2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine (PubChem CID 112538861) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
PubChem CID112538861
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
SMILESCOc1ccc(C(CN)Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-21-16-5-3-11(8-15(16)19)12(9-20)6-10-2-4-13(17)14(18)7-10/h2-5,7-8,12H,6,9,20H2,1H3
InChIKeyUBHALDAUDXNKNQ-UHFFFAOYSA-N
XLogP4.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.67
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-amino-2-(3-chloro-4-methoxyphenyl)propyl]-2-chlorophenol
CID 83973477
3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973751
3-(3-chloro-4-methoxyphenyl)-2-phenylpropan-1-amine
CID 82141792
1,2-dichloro-4-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]benzene
CID 63431003
3-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-4,5-dimethylphenyl)propan-1-amine
CID 83974913
4-[3-amino-2-(3-chloro-4-ethoxyphenyl)propyl]-2-chlorophenol
CID 83973519
5-[3-amino-2-(4-chlorophenyl)propyl]-2-methoxyphenol
CID 82160848
3-(4-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)propan-1-amine
CID 82139388
3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973712
1-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)ethanol
CID 61081992
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine (CID 112538861) is 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine is COc1ccc(C(CN)Cc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine?
The InChIKey is UBHALDAUDXNKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-21-16-5-3-11(8-15(16)19)12(9-20)6-10-2-4-13(17)14(18)7-10/h2-5,7-8,12H,6,9,20H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine?
2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine has a molecular weight of 344.67 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine is sourced from PubChem (CID 112538861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).