2,4-dichloro-6-dec-1-ynylaniline

C16H21Cl2N — CID 102575189

IUPAC2,4-dichloro-6-dec-1-ynylaniline
SMILESCCCCCCCCC#Cc1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C16H21Cl2N/c1-2-3-4-5-6-7-8-9-10-13-11-14(17)12-15(18)16(13)19/h11-12H,2-8,19H2,1H3
InChIKeyAJWBDBYDTHUTSS-UHFFFAOYSA-N
MW298.26 g/mol
LogP5.68
Rot. Bonds6

About 2,4-dichloro-6-dec-1-ynylaniline

2,4-dichloro-6-dec-1-ynylaniline (PubChem CID 102575189) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is 2,4-dichloro-6-dec-1-ynylaniline.

Molecular Properties

Compound Name2,4-dichloro-6-dec-1-ynylaniline
PubChem CID102575189
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name2,4-dichloro-6-dec-1-ynylaniline
SMILESCCCCCCCCC#Cc1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C16H21Cl2N/c1-2-3-4-5-6-7-8-9-10-13-11-14(17)12-15(18)16(13)19/h11-12H,2-8,19H2,1H3
InChIKeyAJWBDBYDTHUTSS-UHFFFAOYSA-N
XLogP5.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-dec-1-ynylaniline?
The IUPAC name of 2,4-dichloro-6-dec-1-ynylaniline (CID 102575189) is 2,4-dichloro-6-dec-1-ynylaniline.
What is the SMILES notation for 2,4-dichloro-6-dec-1-ynylaniline?
The canonical SMILES for 2,4-dichloro-6-dec-1-ynylaniline is CCCCCCCCC#Cc1cc(Cl)cc(Cl)c1N.
What is the InChIKey of 2,4-dichloro-6-dec-1-ynylaniline?
The InChIKey is AJWBDBYDTHUTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N/c1-2-3-4-5-6-7-8-9-10-13-11-14(17)12-15(18)16(13)19/h11-12H,2-8,19H2,1H3.
What are the key properties of 2,4-dichloro-6-dec-1-ynylaniline?
2,4-dichloro-6-dec-1-ynylaniline has a molecular weight of 298.26 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-dec-1-ynylaniline is sourced from PubChem (CID 102575189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).