5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide

C15H18BrN3OS — CID 61109086

IUPAC5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H18BrN3OS/c1-18(2)14-5-4-11(17)7-13(14)15(20)19(3)8-12-6-10(16)9-21-12/h4-7,9H,8,17H2,1-3H3
InChIKeyAJTVPADPFKVKMV-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.43
Rot. Bonds4

About 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide

5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide (PubChem CID 61109086) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
PubChem CID61109086
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cc(N)ccc1N(C)C
InChIInChI=1S/C15H18BrN3OS/c1-18(2)14-5-4-11(17)7-13(14)15(20)19(3)8-12-6-10(16)9-21-12/h4-7,9H,8,17H2,1-3H3
InChIKeyAJTVPADPFKVKMV-UHFFFAOYSA-N
XLogP3.43
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1H-indole-3-carboxamide
CID 63116787
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzamide
CID 61109461
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-(dimethylamino)benzamide
CID 61139225
5-amino-2-(dimethylamino)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512131
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
CID 55780788
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
5-amino-2-(dimethylamino)-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61114708
1-(4-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115913456
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-2-iodo-N-methylbenzamide
CID 47222468
N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
CID 107987924
2-(3-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 106591084

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide?
The IUPAC name of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide (CID 61109086) is 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide.
What is the SMILES notation for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide?
The canonical SMILES for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide is CN(Cc1cc(Br)cs1)C(=O)c1cc(N)ccc1N(C)C.
What is the InChIKey of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide?
The InChIKey is AJTVPADPFKVKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-18(2)14-5-4-11(17)7-13(14)15(20)19(3)8-12-6-10(16)9-21-12/h4-7,9H,8,17H2,1-3H3.
What are the key properties of 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide?
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide has a molecular weight of 368.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide is sourced from PubChem (CID 61109086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).