2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine

C16H21ClN2S — CID 63451348

IUPAC2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCc1cc(C(C)Nc2ccc(N(C)C)c(Cl)c2)c(C)s1
InChIInChI=1S/C16H21ClN2S/c1-10-8-14(12(3)20-10)11(2)18-13-6-7-16(19(4)5)15(17)9-13/h6-9,11,18H,1-5H3
InChIKeyDKURGYQJIMUJIT-UHFFFAOYSA-N
MW308.88 g/mol
LogP5.26
Rot. Bonds4

About 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine

2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 63451348) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID63451348
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCc1cc(C(C)Nc2ccc(N(C)C)c(Cl)c2)c(C)s1
InChIInChI=1S/C16H21ClN2S/c1-10-8-14(12(3)20-10)11(2)18-13-6-7-16(19(4)5)15(17)9-13/h6-9,11,18H,1-5H3
InChIKeyDKURGYQJIMUJIT-UHFFFAOYSA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.88
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxyaniline
CID 43103753
4-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-fluoroaniline
CID 43721303
2-chloro-4-N-[1-(2,5-dichlorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450910
3,5-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43101504
4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 60935121
2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450867
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylaniline
CID 43104796
2-chloro-1-N,1-N-dimethyl-4-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 55032721
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676207
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 107354291
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine (CID 63451348) is 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine is Cc1cc(C(C)Nc2ccc(N(C)C)c(Cl)c2)c(C)s1.
What is the InChIKey of 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is DKURGYQJIMUJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-10-8-14(12(3)20-10)11(2)18-13-6-7-16(19(4)5)15(17)9-13/h6-9,11,18H,1-5H3.
What are the key properties of 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 308.88 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 63451348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).