4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline

C14H16ClN3O2S — CID 62182642

IUPAC4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN(C)Cc2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O2S/c1-16-12-5-3-10(7-13(12)18(19)20)8-17(2)9-11-4-6-14(15)21-11/h3-7,16H,8-9H2,1-2H3
InChIKeyUJMDKUXIECFKQM-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.98
Rot. Bonds6

About 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline

4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline (PubChem CID 62182642) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline
PubChem CID62182642
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN(C)Cc2ccc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN3O2S/c1-16-12-5-3-10(7-13(12)18(19)20)8-17(2)9-11-4-6-14(15)21-11/h3-7,16H,8-9H2,1-2H3
InChIKeyUJMDKUXIECFKQM-UHFFFAOYSA-N
XLogP3.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
N,N-dimethyl-2-[methyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62183273
2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
CID 61438284
4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905
2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 113335086
4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-1-(4-trimethylsilylphenyl)methanamine
CID 103438323
1-[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]-N-methylmethanamine
CID 107556205
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline (CID 62182642) is 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline is CNc1ccc(CN(C)Cc2ccc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline?
The InChIKey is UJMDKUXIECFKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-16-12-5-3-10(7-13(12)18(19)20)8-17(2)9-11-4-6-14(15)21-11/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline?
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline has a molecular weight of 325.82 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 62182642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).