N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine

C15H17BrN2 — CID 115556824

IUPACN-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine
SMILESCc1ccc(CNCCc2ccncc2)c(Br)c1
InChIInChI=1S/C15H17BrN2/c1-12-2-3-14(15(16)10-12)11-18-9-6-13-4-7-17-8-5-13/h2-5,7-8,10,18H,6,9,11H2,1H3
InChIKeyMENZXMSLWIEKCK-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.48
Rot. Bonds5

About N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine

N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine (PubChem CID 115556824) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine
PubChem CID115556824
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine
SMILESCc1ccc(CNCCc2ccncc2)c(Br)c1
InChIInChI=1S/C15H17BrN2/c1-12-2-3-14(15(16)10-12)11-18-9-6-13-4-7-17-8-5-13/h2-5,7-8,10,18H,6,9,11H2,1H3
InChIKeyMENZXMSLWIEKCK-UHFFFAOYSA-N
XLogP3.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-2-methylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 62134095
N-[(2-bromo-5-fluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 60902552
2-bromo-5-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 82757124
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050
4-bromo-2-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 103773788
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
CID 115978395
N-[(2-bromophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 55062660
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzamide
CID 114479915
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
N-[(2,5-difluorophenyl)methyl]-2-pyridin-4-ylethanamine
CID 54944073
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine (CID 115556824) is N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine is Cc1ccc(CNCCc2ccncc2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine?
The InChIKey is MENZXMSLWIEKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c1-12-2-3-14(15(16)10-12)11-18-9-6-13-4-7-17-8-5-13/h2-5,7-8,10,18H,6,9,11H2,1H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine?
N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine has a molecular weight of 305.22 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine is sourced from PubChem (CID 115556824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).