N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide

C16H18BrN3O — CID 107516856

IUPACN-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide
SMILESCCCN(Cc1ccccc1N)C(=O)c1ncccc1Br
InChIInChI=1S/C16H18BrN3O/c1-2-10-20(11-12-6-3-4-8-14(12)18)16(21)15-13(17)7-5-9-19-15/h3-9H,2,10-11,18H2,1H3
InChIKeyDUXGQPBSCRJXOM-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.48
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide

N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide (PubChem CID 107516856) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide
PubChem CID107516856
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide
SMILESCCCN(Cc1ccccc1N)C(=O)c1ncccc1Br
InChIInChI=1S/C16H18BrN3O/c1-2-10-20(11-12-6-3-4-8-14(12)18)16(21)15-13(17)7-5-9-19-15/h3-9H,2,10-11,18H2,1H3
InChIKeyDUXGQPBSCRJXOM-UHFFFAOYSA-N
XLogP3.48
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-N-propylpyridine-2-carboxamide
CID 104741010
N-[(2-aminophenyl)methyl]-5-chloro-N-propylfuran-2-carboxamide
CID 106683116
3-bromo-N-(2-bromoethyl)-N-ethylpyridine-2-carboxamide
CID 107526189
N-[(2-aminophenyl)methyl]-2,5-dibromo-N-propylthiophene-3-carboxamide
CID 107959325
N-[(2-aminophenyl)methyl]-2-iodo-N-propylbenzamide
CID 43459852
3-bromo-N-propan-2-yl-N-propylpyridine-2-carboxamide
CID 107517877
3-amino-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 104742747
N-(2-aminophenyl)-3-bromo-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 107516864
3-bromo-N,N-bis(cyanomethyl)pyridine-2-carboxamide
CID 107517745
3-bromo-N,N-bis(2-methylpropyl)pyridine-2-carboxamide
CID 107518180
3-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 107518835
N-[(2-aminophenyl)methyl]-5-iodo-N-propylthiophene-3-carboxamide
CID 79685730

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide (CID 107516856) is N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide is CCCN(Cc1ccccc1N)C(=O)c1ncccc1Br.
What is the InChIKey of N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide?
The InChIKey is DUXGQPBSCRJXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-2-10-20(11-12-6-3-4-8-14(12)18)16(21)15-13(17)7-5-9-19-15/h3-9H,2,10-11,18H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide?
N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-3-bromo-N-propylpyridine-2-carboxamide is sourced from PubChem (CID 107516856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).