4-(4-chlorobut-1-ynyl)-2-methylaniline

C11H12ClN — CID 170467501

IUPAC4-(4-chlorobut-1-ynyl)-2-methylaniline
SMILESCc1cc(C#CCCCl)ccc1N
InChIInChI=1S/C11H12ClN/c1-9-8-10(4-2-3-7-12)5-6-11(9)13/h5-6,8H,3,7,13H2,1H3
InChIKeyOBSWFMMGMWDIHX-UHFFFAOYSA-N
MW193.68 g/mol
LogP2.56
Rot. Bonds1

About 4-(4-chlorobut-1-ynyl)-2-methylaniline

4-(4-chlorobut-1-ynyl)-2-methylaniline (PubChem CID 170467501) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-methylaniline.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-methylaniline
PubChem CID170467501
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name4-(4-chlorobut-1-ynyl)-2-methylaniline
SMILESCc1cc(C#CCCCl)ccc1N
InChIInChI=1S/C11H12ClN/c1-9-8-10(4-2-3-7-12)5-6-11(9)13/h5-6,8H,3,7,13H2,1H3
InChIKeyOBSWFMMGMWDIHX-UHFFFAOYSA-N
XLogP2.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
CID 63418429
4-amino-3-methylbenzonitrile
CID 7010316
6-(4-chlorobut-1-ynyl)-1H-indazol-3-amine
CID 170467964
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methylaniline?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methylaniline (CID 170467501) is 4-(4-chlorobut-1-ynyl)-2-methylaniline.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-methylaniline?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-methylaniline is Cc1cc(C#CCCCl)ccc1N.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-methylaniline?
The InChIKey is OBSWFMMGMWDIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-9-8-10(4-2-3-7-12)5-6-11(9)13/h5-6,8H,3,7,13H2,1H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-methylaniline?
4-(4-chlorobut-1-ynyl)-2-methylaniline has a molecular weight of 193.68 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-2-methylaniline is sourced from PubChem (CID 170467501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).