3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide

C14H21BrN2O — CID 115154703

IUPAC3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCc1ccc(Br)cc1CN(C)C(=O)C(C)(C)CN
InChIInChI=1S/C14H21BrN2O/c1-10-5-6-12(15)7-11(10)8-17(4)13(18)14(2,3)9-16/h5-7H,8-9,16H2,1-4H3
InChIKeyGGXUYQCBTAMTTL-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.70
Rot. Bonds4

About 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide

3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide (PubChem CID 115154703) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide
PubChem CID115154703
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCc1ccc(Br)cc1CN(C)C(=O)C(C)(C)CN
InChIInChI=1S/C14H21BrN2O/c1-10-5-6-12(15)7-11(10)8-17(4)13(18)14(2,3)9-16/h5-7H,8-9,16H2,1-4H3
InChIKeyGGXUYQCBTAMTTL-UHFFFAOYSA-N
XLogP2.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
1-[(5-bromo-2-methylphenyl)methyl]-1,3-dimethylurea
CID 115169289
1-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115189906
4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide
CID 115161027
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
3-amino-N,2,2-trimethyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 115154766
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119312630
3-amino-N-[(5-bromothiophen-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 115154691
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide (CID 115154703) is 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide is Cc1ccc(Br)cc1CN(C)C(=O)C(C)(C)CN.
What is the InChIKey of 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide?
The InChIKey is GGXUYQCBTAMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10-5-6-12(15)7-11(10)8-17(4)13(18)14(2,3)9-16/h5-7H,8-9,16H2,1-4H3.
What are the key properties of 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide?
3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide has a molecular weight of 313.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 115154703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).