2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline

C11H13IN2 — CID 130535777

IUPAC2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline
SMILESC#CCN(C)Cc1ccc(N)c(I)c1
InChIInChI=1S/C11H13IN2/c1-3-6-14(2)8-9-4-5-11(13)10(12)7-9/h1,4-5,7H,6,8,13H2,2H3
InChIKeyYUEQEXLXAMQUNS-UHFFFAOYSA-N
MW300.14 g/mol
LogP1.94
Rot. Bonds3

About 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline

2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline (PubChem CID 130535777) has the molecular formula C11H13IN2 and a molecular weight of 300.14 g/mol. Its IUPAC name is 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline
PubChem CID130535777
Molecular FormulaC11H13IN2
Molecular Weight300.14 g/mol
Exact Mass300.01
IUPAC Name2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline
SMILESC#CCN(C)Cc1ccc(N)c(I)c1
InChIInChI=1S/C11H13IN2/c1-3-6-14(2)8-9-4-5-11(13)10(12)7-9/h1,4-5,7H,6,8,13H2,2H3
InChIKeyYUEQEXLXAMQUNS-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline?
The IUPAC name of 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline (CID 130535777) is 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline.
What is the SMILES notation for 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline?
The canonical SMILES for 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline is C#CCN(C)Cc1ccc(N)c(I)c1.
What is the InChIKey of 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline?
The InChIKey is YUEQEXLXAMQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2/c1-3-6-14(2)8-9-4-5-11(13)10(12)7-9/h1,4-5,7H,6,8,13H2,2H3.
What are the key properties of 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline?
2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline has a molecular weight of 300.14 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-[[methyl(prop-2-ynyl)amino]methyl]aniline is sourced from PubChem (CID 130535777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).