1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

C14H17ClN2S — CID 43676884

IUPAC1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C14H17ClN2S/c1-10-8-11(17(2)3)4-6-13(10)16-9-12-5-7-14(15)18-12/h4-8,16H,9H2,1-3H3
InChIKeyPUTIFUIGHJEHHC-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.39
Rot. Bonds4

About 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (PubChem CID 43676884) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
PubChem CID43676884
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1ccc(Cl)s1
InChIInChI=1S/C14H17ClN2S/c1-10-8-11(17(2)3)4-6-13(10)16-9-12-5-7-14(15)18-12/h4-8,16H,9H2,1-3H3
InChIKeyPUTIFUIGHJEHHC-UHFFFAOYSA-N
XLogP4.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.39
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

1-N-[(2,6-dichlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676987
4-N,4-N,2-trimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,4-diamine
CID 62759246
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
4-N,4-N,2-trimethyl-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,4-diamine
CID 43779648
3-[(5-chlorothiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 43741643
1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 66158897
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 5209751
2-[[4-(dimethylamino)-2-methylanilino]methyl]phenol
CID 43676965
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
4-N,4-N,2-trimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,4-diamine
CID 62760453
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 103817730

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (CID 43676884) is 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is Cc1cc(N(C)C)ccc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is PUTIFUIGHJEHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-10-8-11(17(2)3)4-6-13(10)16-9-12-5-7-14(15)18-12/h4-8,16H,9H2,1-3H3.
What are the key properties of 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 280.82 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 43676884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).