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

C17H21ClN2 — CID 106867526

IUPAC4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline
SMILESCc1ccc(CC(N)c2ccc(N(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c1-12-4-5-14(16(18)10-12)11-17(19)13-6-8-15(9-7-13)20(2)3/h4-10,17H,11,19H2,1-3H3
InChIKeyMHMALMYXVFPNLL-UHFFFAOYSA-N
MW288.82 g/mol
LogP3.96
Rot. Bonds4

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

4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline (PubChem CID 106867526) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline
PubChem CID106867526
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline
SMILESCc1ccc(CC(N)c2ccc(N(C)C)cc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c1-12-4-5-14(16(18)10-12)11-17(19)13-6-8-15(9-7-13)20(2)3/h4-10,17H,11,19H2,1-3H3
InChIKeyMHMALMYXVFPNLL-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-amino-2-(2,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105132810
2-(2-chloro-4-methylphenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 106866944
2-(2-chloro-4-methylphenyl)-1-(4-methylsulfonylphenyl)ethanamine
CID 106866158
2-(2-chloro-4-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)ethanamine
CID 107503151
4-[1-amino-2-(3,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105136553
2-(2-chloro-4-methylphenyl)-1-quinolin-6-ylethanamine
CID 106867176
3-[1-amino-2-(2,4-dichlorophenyl)ethyl]-N,N-dimethylaniline
CID 105132494
4-[1-amino-2-(5-fluoro-2-methylphenyl)ethyl]-N,N-dimethylaniline
CID 105377477
4-(2-aminopropyl)-3-chloro-N,N-dimethylaniline;dihydrochloride
CID 3043609
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
2-(2,4-dichlorophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 63414213
1-(2-chloro-4-methylphenyl)-3-N,3-N,3-triethylpentane-2,3-diamine
CID 106868427

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline (CID 106867526) is 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline is Cc1ccc(CC(N)c2ccc(N(C)C)cc2)c(Cl)c1.
What is the InChIKey of 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline?
The InChIKey is MHMALMYXVFPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-12-4-5-14(16(18)10-12)11-17(19)13-6-8-15(9-7-13)20(2)3/h4-10,17H,11,19H2,1-3H3.
What are the key properties of 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline?
4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline has a molecular weight of 288.82 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(2-chloro-4-methylphenyl)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 106867526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).