N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide

C16H19BrN2OS — CID 60965771

IUPACN-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(C)c2sccc2Br)cc1
InChIInChI=1S/C16H19BrN2OS/c1-11-3-5-13(6-4-11)16(20)19-9-8-18-12(2)15-14(17)7-10-21-15/h3-7,10,12,18H,8-9H2,1-2H3,(H,19,20)
InChIKeyJRGDOYIXZWVWPR-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.90
Rot. Bonds6

About N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide

N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide (PubChem CID 60965771) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide
PubChem CID60965771
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC NameN-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(C)c2sccc2Br)cc1
InChIInChI=1S/C16H19BrN2OS/c1-11-3-5-13(6-4-11)16(20)19-9-8-18-12(2)15-14(17)7-10-21-15/h3-7,10,12,18H,8-9H2,1-2H3,(H,19,20)
InChIKeyJRGDOYIXZWVWPR-UHFFFAOYSA-N
XLogP3.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 60966154
5-bromo-N-[2-[(4-methylbenzoyl)amino]ethyl]thiophene-3-carboxamide
CID 60964591
4-methyl-N-[2-(1-thiophen-2-ylpropylamino)ethyl]benzamide
CID 60965034
1-(3-bromothiophen-2-yl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 62314813
N-[2-(but-3-en-2-ylamino)ethyl]-4-methylbenzamide
CID 114014543
1-(3-bromothiophen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981561
N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880724
N-[2-(2-chloropropanoylamino)ethyl]-4-methylbenzamide
CID 54880790
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
CID 79396559
N-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]-4-methylbenzamide
CID 114835711

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide (CID 60965771) is N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(C)c2sccc2Br)cc1.
What is the InChIKey of N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide?
The InChIKey is JRGDOYIXZWVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-11-3-5-13(6-4-11)16(20)19-9-8-18-12(2)15-14(17)7-10-21-15/h3-7,10,12,18H,8-9H2,1-2H3,(H,19,20).
What are the key properties of N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide?
N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide has a molecular weight of 367.31 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 60965771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).