2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline

C16H13Cl2N — CID 104726759

IUPAC2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline
SMILESCc1cc(Cl)c(NCC#Cc2ccccc2)cc1Cl
InChIInChI=1S/C16H13Cl2N/c1-12-10-15(18)16(11-14(12)17)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11,19H,9H2,1H3
InChIKeyZCIPLNFJTCREGX-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.77
Rot. Bonds2

About 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline

2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 104726759) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline
PubChem CID104726759
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline
SMILESCc1cc(Cl)c(NCC#Cc2ccccc2)cc1Cl
InChIInChI=1S/C16H13Cl2N/c1-12-10-15(18)16(11-14(12)17)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11,19H,9H2,1H3
InChIKeyZCIPLNFJTCREGX-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline (CID 104726759) is 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline is Cc1cc(Cl)c(NCC#Cc2ccccc2)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is ZCIPLNFJTCREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N/c1-12-10-15(18)16(11-14(12)17)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11,19H,9H2,1H3.
What are the key properties of 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline?
2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 290.19 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 104726759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).