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

C12H14ClN — CID 170467779

IUPAC4-(4-chlorobut-1-ynyl)-2-ethylaniline
SMILESCCc1cc(C#CCCCl)ccc1N
InChIInChI=1S/C12H14ClN/c1-2-11-9-10(5-3-4-8-13)6-7-12(11)14/h6-7,9H,2,4,8,14H2,1H3
InChIKeyZMANDZGPNUXCHZ-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.81
Rot. Bonds2

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

4-(4-chlorobut-1-ynyl)-2-ethylaniline (PubChem CID 170467779) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-ethylaniline.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-ethylaniline
PubChem CID170467779
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name4-(4-chlorobut-1-ynyl)-2-ethylaniline
SMILESCCc1cc(C#CCCCl)ccc1N
InChIInChI=1S/C12H14ClN/c1-2-11-9-10(5-3-4-8-13)6-7-12(11)14/h6-7,9H,2,4,8,14H2,1H3
InChIKeyZMANDZGPNUXCHZ-UHFFFAOYSA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.81
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-methylaniline
CID 170467501
4-(4-amino-3-ethylphenyl)but-3-ynamide
CID 170473064
6-(3,4-diethylphenyl)hex-5-yn-1-amine
CID 106208997
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
CID 170468537
5-(4-chlorobut-1-ynyl)-1,3-benzodioxole
CID 170467885
3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
CID 170467787
6-(4-chlorobut-1-ynyl)-1H-indazol-3-amine
CID 170467964
1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
CID 170468037
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-ethylaniline?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-ethylaniline (CID 170467779) is 4-(4-chlorobut-1-ynyl)-2-ethylaniline.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-ethylaniline?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-ethylaniline is CCc1cc(C#CCCCl)ccc1N.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-ethylaniline?
The InChIKey is ZMANDZGPNUXCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-2-11-9-10(5-3-4-8-13)6-7-12(11)14/h6-7,9H,2,4,8,14H2,1H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-ethylaniline?
4-(4-chlorobut-1-ynyl)-2-ethylaniline has a molecular weight of 207.70 g/mol, XLogP of 2.81, 2 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-ethylaniline is sourced from PubChem (CID 170467779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).