N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine

C16H17BrN2 — CID 162399444

IUPACN-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine
SMILESC=C(C)CN(Cc1ccccc1)c1ncccc1Br
InChIInChI=1S/C16H17BrN2/c1-13(2)11-19(12-14-7-4-3-5-8-14)16-15(17)9-6-10-18-16/h3-10H,1,11-12H2,2H3
InChIKeyCDLBFWYEWCPOGV-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.43
Rot. Bonds5

About N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine

N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine (PubChem CID 162399444) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine
PubChem CID162399444
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC NameN-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine
SMILESC=C(C)CN(Cc1ccccc1)c1ncccc1Br
InChIInChI=1S/C16H17BrN2/c1-13(2)11-19(12-14-7-4-3-5-8-14)16-15(17)9-6-10-18-16/h3-10H,1,11-12H2,2H3
InChIKeyCDLBFWYEWCPOGV-UHFFFAOYSA-N
XLogP4.43
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine?
The IUPAC name of N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine (CID 162399444) is N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine?
The canonical SMILES for N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine is C=C(C)CN(Cc1ccccc1)c1ncccc1Br.
What is the InChIKey of N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine?
The InChIKey is CDLBFWYEWCPOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c1-13(2)11-19(12-14-7-4-3-5-8-14)16-15(17)9-6-10-18-16/h3-10H,1,11-12H2,2H3.
What are the key properties of N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine?
N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine has a molecular weight of 317.23 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-(2-methylprop-2-enyl)pyridin-2-amine is sourced from PubChem (CID 162399444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).