3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline

C12H14ClN — CID 170467787

IUPAC3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(C#CCCCl)c1
InChIInChI=1S/C12H14ClN/c1-14(2)12-8-5-7-11(10-12)6-3-4-9-13/h5,7-8,10H,4,9H2,1-2H3
InChIKeyIZEPRJQXVVWPKV-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.73
Rot. Bonds2

About 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline

3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline (PubChem CID 170467787) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
PubChem CID170467787
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(C#CCCCl)c1
InChIInChI=1S/C12H14ClN/c1-14(2)12-8-5-7-11(10-12)6-3-4-9-13/h5,7-8,10H,4,9H2,1-2H3
InChIKeyIZEPRJQXVVWPKV-UHFFFAOYSA-N
XLogP2.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[3-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
CID 177419509
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
CID 170468037
3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711
1-(4-chlorobut-1-ynyl)-3-isothiocyanatobenzene
CID 170467753
4-(4-chlorobut-1-ynyl)-2-ethylaniline
CID 170467779
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
1-(4-chlorobut-1-ynyl)-3-(2-methylbutoxy)benzene
CID 63418689
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
CID 170468388
4-[3-(4-chlorobut-1-ynyl)phenyl]morpholine
CID 170468513
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline (CID 170467787) is 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline is CN(C)c1cccc(C#CCCCl)c1.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline?
The InChIKey is IZEPRJQXVVWPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-14(2)12-8-5-7-11(10-12)6-3-4-9-13/h5,7-8,10H,4,9H2,1-2H3.
What are the key properties of 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline?
3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline has a molecular weight of 207.70 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline is sourced from PubChem (CID 170467787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).