N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline

C15H19N3O2S — CID 62183100

IUPACN-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN(C)Cc1ccsc1
InChIInChI=1S/C15H19N3O2S/c1-3-16-15-5-4-14(18(19)20)8-13(15)10-17(2)9-12-6-7-21-11-12/h4-8,11,16H,3,9-10H2,1-2H3
InChIKeyDCDQPBZKNJSBSM-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.72
Rot. Bonds7

About N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline

N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline (PubChem CID 62183100) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline
PubChem CID62183100
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CN(C)Cc1ccsc1
InChIInChI=1S/C15H19N3O2S/c1-3-16-15-5-4-14(18(19)20)8-13(15)10-17(2)9-12-6-7-21-11-12/h4-8,11,16H,3,9-10H2,1-2H3
InChIKeyDCDQPBZKNJSBSM-UHFFFAOYSA-N
XLogP3.72
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.72
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-ethyl-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-4-nitroaniline
CID 62181919
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 43396643
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80828818
N-methyl-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 27889649
N-ethyl-4-nitro-2-(thiophen-2-ylmethoxymethyl)aniline
CID 62188718
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-4-nitroaniline
CID 63691754
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
N'-(2-ethyl-4-nitrophenyl)ethane-1,2-diamine
CID 57324403
N-cyclopropyl-2-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 51055462

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline (CID 62183100) is N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CN(C)Cc1ccsc1.
What is the InChIKey of N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline?
The InChIKey is DCDQPBZKNJSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-3-16-15-5-4-14(18(19)20)8-13(15)10-17(2)9-12-6-7-21-11-12/h4-8,11,16H,3,9-10H2,1-2H3.
What are the key properties of N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline?
N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline has a molecular weight of 305.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline is sourced from PubChem (CID 62183100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).