N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline

C20H27ClN2OS — CID 142072316

IUPACN-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline
SMILESCCCCc1ccc(SNc2ccc(Cl)c(OCCN(C)C)c2)cc1
InChIInChI=1S/C20H27ClN2OS/c1-4-5-6-16-7-10-18(11-8-16)25-22-17-9-12-19(21)20(15-17)24-14-13-23(2)3/h7-12,15,22H,4-6,13-14H2,1-3H3
InChIKeyVVQJAUMAAHDJLO-UHFFFAOYSA-N
MW378.97 g/mol
LogP5.74
Rot. Bonds10

About N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline

N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline (PubChem CID 142072316) has the molecular formula C20H27ClN2OS and a molecular weight of 378.97 g/mol. Its IUPAC name is N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline.

Molecular Properties

Compound NameN-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline
PubChem CID142072316
Molecular FormulaC20H27ClN2OS
Molecular Weight378.97 g/mol
Exact Mass378.15
IUPAC NameN-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline
SMILESCCCCc1ccc(SNc2ccc(Cl)c(OCCN(C)C)c2)cc1
InChIInChI=1S/C20H27ClN2OS/c1-4-5-6-16-7-10-18(11-8-16)25-22-17-9-12-19(21)20(15-17)24-14-13-23(2)3/h7-12,15,22H,4-6,13-14H2,1-3H3
InChIKeyVVQJAUMAAHDJLO-UHFFFAOYSA-N
XLogP5.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.97
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
CID 142072355
5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
CID 142072340
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-2-propylsulfanyl-1H-pyrimidine-5-sulfonamide
CID 86593855
4-chloro-N-ethyl-3-propoxyaniline
CID 143061736
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
CID 53216473
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline?
The IUPAC name of N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline (CID 142072316) is N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline.
What is the SMILES notation for N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline?
The canonical SMILES for N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline is CCCCc1ccc(SNc2ccc(Cl)c(OCCN(C)C)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline?
The InChIKey is VVQJAUMAAHDJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2OS/c1-4-5-6-16-7-10-18(11-8-16)25-22-17-9-12-19(21)20(15-17)24-14-13-23(2)3/h7-12,15,22H,4-6,13-14H2,1-3H3.
What are the key properties of N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline?
N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline has a molecular weight of 378.97 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)sulfanyl-4-chloro-3-[2-(dimethylamino)ethoxy]aniline is sourced from PubChem (CID 142072316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).