N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine

C12H14BrNO — CID 65323558

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cc(OC)ccc1Br
InChIInChI=1S/C12H14BrNO/c1-3-4-7-14-9-10-8-11(15-2)5-6-12(10)13/h1,5-6,8,14H,4,7,9H2,2H3
InChIKeyRVDHIRMGGRVFMN-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.57
Rot. Bonds5

About N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine

N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine (PubChem CID 65323558) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
PubChem CID65323558
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cc(OC)ccc1Br
InChIInChI=1S/C12H14BrNO/c1-3-4-7-14-9-10-8-11(15-2)5-6-12(10)13/h1,5-6,8,14H,4,7,9H2,2H3
InChIKeyRVDHIRMGGRVFMN-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451
1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60969780
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 65323609

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine (CID 65323558) is N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine is C#CCCNCc1cc(OC)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine?
The InChIKey is RVDHIRMGGRVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-3-4-7-14-9-10-8-11(15-2)5-6-12(10)13/h1,5-6,8,14H,4,7,9H2,2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine has a molecular weight of 268.15 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 65323558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).