1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine

C13H15Cl2N — CID 104807089

IUPAC1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
SMILESCC#CCCC(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N/c1-3-4-5-6-13(16-2)10-7-8-11(14)12(15)9-10/h7-9,13,16H,5-6H2,1-2H3
InChIKeyCTCWDFLXLSDAGZ-UHFFFAOYSA-N
MW256.18 g/mol
LogP4.06
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine

1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine (PubChem CID 104807089) has the molecular formula C13H15Cl2N and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
PubChem CID104807089
Molecular FormulaC13H15Cl2N
Molecular Weight256.18 g/mol
Exact Mass255.06
IUPAC Name1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
SMILESCC#CCCC(NC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N/c1-3-4-5-6-13(16-2)10-7-8-11(14)12(15)9-10/h7-9,13,16H,5-6H2,1-2H3
InChIKeyCTCWDFLXLSDAGZ-UHFFFAOYSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
1-(3,4-dichlorophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 116949498
N-methyl-1-(2-methyl-4-pyridinyl)hex-4-yn-1-amine
CID 106755836
N-methyl-1-(3-methylphenyl)hex-4-yn-1-amine
CID 104804760
1-(3,4-dichlorophenyl)pent-3-ynylhydrazine
CID 105257080
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987
1-(4-ethylphenyl)-N-methylhex-4-yn-1-amine
CID 104804645
1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
CID 115820022
1-(4-bromo-3-chlorophenyl)hex-4-ynylhydrazine
CID 105335018
1-(3,4-dichlorophenyl)-N,3-dimethylbutan-1-amine
CID 43486511
1-(3,4-dichlorophenyl)-N-methylhex-5-en-1-amine
CID 81491489

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine (CID 104807089) is 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine is CC#CCCC(NC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine?
The InChIKey is CTCWDFLXLSDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N/c1-3-4-5-6-13(16-2)10-7-8-11(14)12(15)9-10/h7-9,13,16H,5-6H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine?
1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine has a molecular weight of 256.18 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine is sourced from PubChem (CID 104807089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).