N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide

C15H17BrN2OS — CID 107959329

IUPACN-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)N(Cc1ccc(N)cc1)C(=O)c1csc(Br)c1
InChIInChI=1S/C15H17BrN2OS/c1-10(2)18(8-11-3-5-13(17)6-4-11)15(19)12-7-14(16)20-9-12/h3-7,9-10H,8,17H2,1-2H3
InChIKeyUDQSDEFDIKXGMD-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.14
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide

N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide (PubChem CID 107959329) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide
PubChem CID107959329
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC NameN-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)N(Cc1ccc(N)cc1)C(=O)c1csc(Br)c1
InChIInChI=1S/C15H17BrN2OS/c1-10(2)18(8-11-3-5-13(17)6-4-11)15(19)12-7-14(16)20-9-12/h3-7,9-10H,8,17H2,1-2H3
InChIKeyUDQSDEFDIKXGMD-UHFFFAOYSA-N
XLogP4.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-4-methyl-N-propan-2-ylthiophene-3-carboxamide
CID 79802131
5-bromo-N-[(4-bromophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735624
5-bromo-N-[(4-carbamoylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 38362636
N-[1-(4-aminophenyl)ethyl]-5-bromothiophene-3-carboxamide
CID 114020924
methyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 43460059
N-[(4-aminophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 43384017
N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
CID 107959331
5-bromo-N,N-bis(3-methylbutyl)thiophene-3-carboxamide
CID 63525816
2-N-[(4-cyanophenyl)methyl]-2-N-propan-2-ylthiophene-2,4-dicarboxamide
CID 86866343
(4-amino-2-methylphenyl)-(5-bromothiophen-3-yl)methanone
CID 107966500
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
3,5-diamino-N-propan-2-yl-N-(pyridin-3-ylmethyl)benzamide
CID 61116038

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide (CID 107959329) is N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide is CC(C)N(Cc1ccc(N)cc1)C(=O)c1csc(Br)c1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide?
The InChIKey is UDQSDEFDIKXGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-10(2)18(8-11-3-5-13(17)6-4-11)15(19)12-7-14(16)20-9-12/h3-7,9-10H,8,17H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide?
N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide has a molecular weight of 353.29 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 107959329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).