2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline

C14H15Cl2NS — CID 114054620

IUPAC2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)Cc2ccc(Cl)s2)c(CCl)c1
InChIInChI=1S/C14H15Cl2NS/c1-10-3-5-13(11(7-10)8-15)17(2)9-12-4-6-14(16)18-12/h3-7H,8-9H2,1-2H3
InChIKeyMQHYYTXNYDUNMG-UHFFFAOYSA-N
MW300.25 g/mol
LogP5.09
Rot. Bonds4

About 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline

2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline (PubChem CID 114054620) has the molecular formula C14H15Cl2NS and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline
PubChem CID114054620
Molecular FormulaC14H15Cl2NS
Molecular Weight300.25 g/mol
Exact Mass299.03
IUPAC Name2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline
SMILESCc1ccc(N(C)Cc2ccc(Cl)s2)c(CCl)c1
InChIInChI=1S/C14H15Cl2NS/c1-10-3-5-13(11(7-10)8-15)17(2)9-12-4-6-14(16)18-12/h3-7H,8-9H2,1-2H3
InChIKeyMQHYYTXNYDUNMG-UHFFFAOYSA-N
XLogP5.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.25
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929819
N-[(5-chlorothiophen-2-yl)methyl]-N'-(2,4-dimethylphenyl)-N'-methylethane-1,2-diamine
CID 63502732
4-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridin-2-amine
CID 61442160
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 61438246
[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61442535
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183
(1R)-1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-5-fluorophenyl]ethanol
CID 78940158
2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzaldehyde
CID 61442333
2-(2-aminopropyl)-5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 63815965
N-[(5-chlorothiophen-2-yl)methyl]-N,2-dimethyl-5-[(propan-2-ylamino)methyl]pyridin-4-amine
CID 81248386
5-chloro-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 62494096
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934643

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline?
The IUPAC name of 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline (CID 114054620) is 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline.
What is the SMILES notation for 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline?
The canonical SMILES for 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline is Cc1ccc(N(C)Cc2ccc(Cl)s2)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline?
The InChIKey is MQHYYTXNYDUNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NS/c1-10-3-5-13(11(7-10)8-15)17(2)9-12-4-6-14(16)18-12/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline?
2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline has a molecular weight of 300.25 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethylaniline is sourced from PubChem (CID 114054620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).