N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide

C14H22BrNOS — CID 78985808

IUPACN-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCc1sccc1Br)CC(C)(C)C
InChIInChI=1S/C14H22BrNOS/c1-10(8-14(2,3)4)7-13(17)16-9-12-11(15)5-6-18-12/h5-6,10H,7-9H2,1-4H3,(H,16,17)
InChIKeyRAZXYCPMYUJAPF-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.59
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide

N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide (PubChem CID 78985808) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide
PubChem CID78985808
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCc1sccc1Br)CC(C)(C)C
InChIInChI=1S/C14H22BrNOS/c1-10(8-14(2,3)4)7-13(17)16-9-12-11(15)5-6-18-12/h5-6,10H,7-9H2,1-4H3,(H,16,17)
InChIKeyRAZXYCPMYUJAPF-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]pentanamide
CID 81079533
4-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxybutanamide
CID 103156291
N-[(3-bromothiophen-2-yl)methyl]pentanamide
CID 78986100
N-[[4-(aminomethyl)phenyl]methyl]-3,5,5-trimethylhexanamide
CID 60917827
N-[(3-bromothiophen-2-yl)methyl]-2-cyanopropanamide
CID 78996324
(2S)-2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methylbutanamide;hydrochloride
CID 119309779
4-amino-N-[(3-ethylthiophen-2-yl)methyl]-3-methylbutanamide
CID 81079297
N-(2-amino-2-methylpropyl)-3,5,5-trimethylhexanamide
CID 115303265
2-amino-N-[(3-bromothiophen-2-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120987993
3-[(3-bromothiophen-2-yl)methyl]-1,1-diethylurea
CID 78986182
methyl 2-[(3-bromothiophen-2-yl)methylamino]-2-methylpropanoate
CID 78952228
N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
CID 78986047

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide (CID 78985808) is N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide is CC(CC(=O)NCc1sccc1Br)CC(C)(C)C.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide?
The InChIKey is RAZXYCPMYUJAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-10(8-14(2,3)4)7-13(17)16-9-12-11(15)5-6-18-12/h5-6,10H,7-9H2,1-4H3,(H,16,17).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide?
N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide has a molecular weight of 332.31 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 78985808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).