N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine

C13H12BrClN2 — CID 112581883

IUPACN-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine
SMILESClc1ccc(CNCc2cccc(Br)n2)cc1
InChIInChI=1S/C13H12BrClN2/c14-13-3-1-2-12(17-13)9-16-8-10-4-6-11(15)7-5-10/h1-7,16H,8-9H2
InChIKeyHBHFWIKUBSHWDK-UHFFFAOYSA-N
MW311.61 g/mol
LogP3.79
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine

N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine (PubChem CID 112581883) has the molecular formula C13H12BrClN2 and a molecular weight of 311.61 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine
PubChem CID112581883
Molecular FormulaC13H12BrClN2
Molecular Weight311.61 g/mol
Exact Mass309.99
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine
SMILESClc1ccc(CNCc2cccc(Br)n2)cc1
InChIInChI=1S/C13H12BrClN2/c14-13-3-1-2-12(17-13)9-16-8-10-4-6-11(15)7-5-10/h1-7,16H,8-9H2
InChIKeyHBHFWIKUBSHWDK-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6-bromo-2-pyridinyl)methylamino]methyl]phenol
CID 115978503
N-[(6-bromo-2-pyridinyl)methyl]-1-(3-fluorophenyl)methanamine
CID 112581892
N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
CID 112581924
N-[[6-[(benzylamino)methyl]-2-pyridinyl]methyl]-1-phenylmethanamine
CID 11639693
N-[(6-bromo-2-pyridinyl)methyl]-3,5-dichloroaniline
CID 112581737
[3-[[(4-chlorophenyl)methylamino]methyl]phenyl]methanamine
CID 115212992
1-(6-bromo-2-pyridinyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106392443
1-(6-bromo-2-pyridinyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 112582414
4-[(6-bromo-2-pyridinyl)methylamino]butan-1-ol
CID 106840570
1-(6-bromo-2-pyridinyl)-N-[(4-methylthiophen-3-yl)methyl]methanamine
CID 112582506
N-[(6-bromo-2-pyridinyl)methyl]hexan-1-amine
CID 91610818
2-[(6-bromo-2-pyridinyl)methylamino]ethanesulfonamide
CID 112581934

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine (CID 112581883) is N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine is Clc1ccc(CNCc2cccc(Br)n2)cc1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine?
The InChIKey is HBHFWIKUBSHWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2/c14-13-3-1-2-12(17-13)9-16-8-10-4-6-11(15)7-5-10/h1-7,16H,8-9H2.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine?
N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine has a molecular weight of 311.61 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-1-(4-chlorophenyl)methanamine is sourced from PubChem (CID 112581883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).