1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine

C18H17Cl2NO — CID 141198794

IUPAC1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
SMILESCCC#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CNC)c1
InChIInChI=1S/C18H17Cl2NO/c1-3-4-5-13-6-9-18(14(10-13)12-21-2)22-15-7-8-16(19)17(20)11-15/h6-11,21H,3,12H2,1-2H3
InChIKeyJXIGJNHIMWNAIM-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.27
Rot. Bonds4

About 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine

1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine (PubChem CID 141198794) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
PubChem CID141198794
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
SMILESCCC#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CNC)c1
InChIInChI=1S/C18H17Cl2NO/c1-3-4-5-13-6-9-18(14(10-13)12-21-2)22-15-7-8-16(19)17(20)11-15/h6-11,21H,3,12H2,1-2H3
InChIKeyJXIGJNHIMWNAIM-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454
1-[4-(3,4-dichlorophenoxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81250238
1-[2-(3,4-dichlorophenoxy)-5-(2,4-dimethyl-1,3-oxazol-5-yl)phenyl]-N-methylmethanamine
CID 10339536
1-[4-(3,4-dichlorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 63551292
1-[2-chloro-6-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 63552208
1-[4-(3,4-dichlorophenoxy)-3-(methylaminomethyl)phenyl]-3-methylimidazolidin-2-one
CID 10110287
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126807634
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
1-[5-chloro-2-(4-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855442
1-[5-chloro-2-(4-methoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855838
1-[5-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114857626

Frequently Asked Questions

What is the IUPAC name of 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine (CID 141198794) is 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine is CCC#Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CNC)c1.
What is the InChIKey of 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is JXIGJNHIMWNAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO/c1-3-4-5-13-6-9-18(14(10-13)12-21-2)22-15-7-8-16(19)17(20)11-15/h6-11,21H,3,12H2,1-2H3.
What are the key properties of 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine?
1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 334.25 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 141198794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).