4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline

C12H19ClN2 — CID 82215480

IUPAC4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline
SMILESCN(C)CC(Cl)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H19ClN2/c1-14(2)9-12(13)10-5-7-11(8-6-10)15(3)4/h5-8,12H,9H2,1-4H3
InChIKeyOWNBASRJUXCXDF-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.59
Rot. Bonds4

About 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline

4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline (PubChem CID 82215480) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline
PubChem CID82215480
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline
SMILESCN(C)CC(Cl)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H19ClN2/c1-14(2)9-12(13)10-5-7-11(8-6-10)15(3)4/h5-8,12H,9H2,1-4H3
InChIKeyOWNBASRJUXCXDF-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-1-[4-(dimethylamino)phenyl]ethanol
CID 24975028
4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline
CID 82215457
4-(1-chloro-2-piperidin-1-ylethyl)-N,N-dimethylaniline
CID 82215482
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
(2S)-2-chloro-N-[(2S)-2-chloro-2-phenylethyl]-N-methyl-2-phenylethanamine
CID 97292301
4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline
CID 79297990
4-[[2-chloro-2-(4-chlorophenyl)ethyl]-methylamino]phenol
CID 82214480
N,N-dimethyl-4-propan-2-ylaniline;methane
CID 161012849
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
bis[4-(dimethylamino)phenyl]methylazanium chloride
CID 146471304
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline (CID 82215480) is 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline is CN(C)CC(Cl)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline?
The InChIKey is OWNBASRJUXCXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-14(2)9-12(13)10-5-7-11(8-6-10)15(3)4/h5-8,12H,9H2,1-4H3.
What are the key properties of 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline?
4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline has a molecular weight of 226.75 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 82215480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).