N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine

C12H13Cl2N — CID 62312519

IUPACN-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N/c1-3-4-7-15-9(2)11-6-5-10(13)8-12(11)14/h5-6,8-9,15H,7H2,1-2H3
InChIKeyKUWQEOMMJCZSBN-UHFFFAOYSA-N
MW242.15 g/mol
LogP3.67
Rot. Bonds3

About N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine

N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine (PubChem CID 62312519) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine
PubChem CID62312519
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N/c1-3-4-7-15-9(2)11-6-5-10(13)8-12(11)14/h5-6,8-9,15H,7H2,1-2H3
InChIKeyKUWQEOMMJCZSBN-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 53.67
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

N-[1-(2,4-dichlorophenyl)ethyl]pent-3-yn-1-amine
CID 104756778
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
N-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904235
(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094
1-(2,4-dichlorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819724
2,3-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]prop-2-en-1-amine
CID 79167721
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115760939
1-[1-(2,4-dichlorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 106284484
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
1-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 43080562
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpentan-1-amine
CID 43095140

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine (CID 62312519) is N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine is CC#CCNC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine?
The InChIKey is KUWQEOMMJCZSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N/c1-3-4-7-15-9(2)11-6-5-10(13)8-12(11)14/h5-6,8-9,15H,7H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine?
N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine has a molecular weight of 242.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 62312519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).