2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine

C27H35Cl2N — CID 67187845

IUPAC2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine
SMILESCCCCCCCCCCC#Cc1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H35Cl2N/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-15-25(16-14-23)22-30-20-19-24-17-18-26(28)27(29)21-24/h13-18,21,30H,2-10,19-20,22H2,1H3
InChIKeyFMYSHKWQWQOVFI-UHFFFAOYSA-N
MW444.49 g/mol
LogP8.21
Rot. Bonds13

About 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine

2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine (PubChem CID 67187845) has the molecular formula C27H35Cl2N and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine
PubChem CID67187845
Molecular FormulaC27H35Cl2N
Molecular Weight444.49 g/mol
Exact Mass443.21
IUPAC Name2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine
SMILESCCCCCCCCCCC#Cc1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H35Cl2N/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-15-25(16-14-23)22-30-20-19-24-17-18-26(28)27(29)21-24/h13-18,21,30H,2-10,19-20,22H2,1H3
InChIKeyFMYSHKWQWQOVFI-UHFFFAOYSA-N
XLogP8.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-dodec-1-ynylbenzene
CID 146003040
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
2-[(4-dec-1-ynylphenyl)methyl-[2-(3,4-dichlorophenyl)butyl]amino]-2-oxoacetic acid
CID 67187475
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
N-[(3,4-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694162
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride
CID 11191549
tridec-1-ynylbenzene
CID 19991064
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine (CID 67187845) is 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine is CCCCCCCCCCC#Cc1ccc(CNCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine?
The InChIKey is FMYSHKWQWQOVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-15-25(16-14-23)22-30-20-19-24-17-18-26(28)27(29)21-24/h13-18,21,30H,2-10,19-20,22H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine?
2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine has a molecular weight of 444.49 g/mol, XLogP of 8.21, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(4-dodec-1-ynylphenyl)methyl]ethanamine is sourced from PubChem (CID 67187845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).