N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline

C15H18BrN3 — CID 112581995

IUPACN-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cccc(NCc2cccc(Br)n2)c1
InChIInChI=1S/C15H18BrN3/c1-19(2)11-12-5-3-6-13(9-12)17-10-14-7-4-8-15(16)18-14/h3-9,17H,10-11H2,1-2H3
InChIKeyINDHODPSTPFEDF-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.52
Rot. Bonds5

About N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline

N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline (PubChem CID 112581995) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
PubChem CID112581995
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cccc(NCc2cccc(Br)n2)c1
InChIInChI=1S/C15H18BrN3/c1-19(2)11-12-5-3-6-13(9-12)17-10-14-7-4-8-15(16)18-14/h3-9,17H,10-11H2,1-2H3
InChIKeyINDHODPSTPFEDF-UHFFFAOYSA-N
XLogP3.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
3-[(dimethylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 43435749
N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 81437225
3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115937915
N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 83962509
N-[(6-bromo-2-pyridinyl)methyl]-3-iodo-4-methylaniline
CID 112582027
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
N-[(6-bromo-2-pyridinyl)methyl]-3-(2-methylpropoxy)aniline
CID 115938141
N-[(6-bromo-2-pyridinyl)methyl]-4-propan-2-ylaniline
CID 112581739
3-[(dimethylamino)methyl]-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329226
N-[(2-bromo-5-methoxyphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 103827945
N-[(6-bromo-2-pyridinyl)methyl]-4-iodoaniline
CID 112581894

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline (CID 112581995) is N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline is CN(C)Cc1cccc(NCc2cccc(Br)n2)c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline?
The InChIKey is INDHODPSTPFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-19(2)11-12-5-3-6-13(9-12)17-10-14-7-4-8-15(16)18-14/h3-9,17H,10-11H2,1-2H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline?
N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline has a molecular weight of 320.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 112581995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).