N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine

C13H16BrN — CID 115978395

IUPACN-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ccc(C)cc1Br
InChIInChI=1S/C13H16BrN/c1-3-4-5-8-15-10-12-7-6-11(2)9-13(12)14/h6-7,9,15H,5,8,10H2,1-2H3
InChIKeyBRZQZFMGAYHAGE-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.26
Rot. Bonds4

About N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine

N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine (PubChem CID 115978395) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
PubChem CID115978395
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC NameN-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ccc(C)cc1Br
InChIInChI=1S/C13H16BrN/c1-3-4-5-8-15-10-12-7-6-11(2)9-13(12)14/h6-7,9,15H,5,8,10H2,1-2H3
InChIKeyBRZQZFMGAYHAGE-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
CID 115978431
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 115556824
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050
N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
CID 104806918
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778
2-[3-[(2-bromo-4-methylphenyl)methylamino]propoxy]ethanol
CID 103992462
N-[(2-bromo-4-methylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460661
N-[(2-bromo-4-methylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103844980
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
2-bromo-1-hex-3-ynyl-4-methylbenzene
CID 83924484
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine (CID 115978395) is N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine is CC#CCCNCc1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine?
The InChIKey is BRZQZFMGAYHAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-3-4-5-8-15-10-12-7-6-11(2)9-13(12)14/h6-7,9,15H,5,8,10H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine?
N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine has a molecular weight of 266.18 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 115978395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).