N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline

C19H20IN — CID 102209101

IUPACN-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline
SMILESCC#CCN(c1ccccc1I)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H20IN/c1-5-6-11-21(18-10-8-7-9-17(18)20)19-15(3)12-14(2)13-16(19)4/h7-10,12-13H,11H2,1-4H3
InChIKeyHZMSAPKEWXRMJC-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.38
Rot. Bonds3

About N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline

N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline (PubChem CID 102209101) has the molecular formula C19H20IN and a molecular weight of 389.28 g/mol. Its IUPAC name is N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline
PubChem CID102209101
Molecular FormulaC19H20IN
Molecular Weight389.28 g/mol
Exact Mass389.06
IUPAC NameN-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline
SMILESCC#CCN(c1ccccc1I)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H20IN/c1-5-6-11-21(18-10-8-7-9-17(18)20)19-15(3)12-14(2)13-16(19)4/h7-10,12-13H,11H2,1-4H3
InChIKeyHZMSAPKEWXRMJC-UHFFFAOYSA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline?
The IUPAC name of N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline (CID 102209101) is N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline.
What is the SMILES notation for N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline?
The canonical SMILES for N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline is CC#CCN(c1ccccc1I)c1c(C)cc(C)cc1C.
What is the InChIKey of N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline?
The InChIKey is HZMSAPKEWXRMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN/c1-5-6-11-21(18-10-8-7-9-17(18)20)19-15(3)12-14(2)13-16(19)4/h7-10,12-13H,11H2,1-4H3.
What are the key properties of N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline?
N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline has a molecular weight of 389.28 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-(2-iodophenyl)-2,4,6-trimethylaniline is sourced from PubChem (CID 102209101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).