2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

C15H25ClN2S — CID 112660620

IUPAC2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCCNC(C)c1ccc(N(C)C(C)CSC)c(Cl)c1
InChIInChI=1S/C15H25ClN2S/c1-6-17-12(3)13-7-8-15(14(16)9-13)18(4)11(2)10-19-5/h7-9,11-12,17H,6,10H2,1-5H3
InChIKeyYGQRQZHJCOXHAJ-UHFFFAOYSA-N
MW300.90 g/mol
LogP4.20
Rot. Bonds7

About 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 112660620) has the molecular formula C15H25ClN2S and a molecular weight of 300.90 g/mol. Its IUPAC name is 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID112660620
Molecular FormulaC15H25ClN2S
Molecular Weight300.90 g/mol
Exact Mass300.14
IUPAC Name2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCCNC(C)c1ccc(N(C)C(C)CSC)c(Cl)c1
InChIInChI=1S/C15H25ClN2S/c1-6-17-12(3)13-7-8-15(14(16)9-13)18(4)11(2)10-19-5/h7-9,11-12,17H,6,10H2,1-5H3
InChIKeyYGQRQZHJCOXHAJ-UHFFFAOYSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 63533729
2-chloro-N-(3,3-dimethylbutan-2-yl)-4-[1-(ethylamino)ethyl]-N-methylaniline
CID 63533449
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660567
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(4-methylphenyl)aniline
CID 63534015
2-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660621
2-chloro-N-methyl-4-[1-(methylamino)ethyl]-N-(4-methylpentan-2-yl)aniline
CID 55223220
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660633
1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 62912102
2-chloro-4-[1-(ethylamino)ethyl]-N-(furan-2-ylmethyl)-N-methylaniline
CID 62908849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (CID 112660620) is 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is CCNC(C)c1ccc(N(C)C(C)CSC)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is YGQRQZHJCOXHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2S/c1-6-17-12(3)13-7-8-15(14(16)9-13)18(4)11(2)10-19-5/h7-9,11-12,17H,6,10H2,1-5H3.
What are the key properties of 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 300.90 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 112660620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).