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

C11H12BrNO — CID 65323575

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(OC)ccc1Br
InChIInChI=1S/C11H12BrNO/c1-3-6-13-8-9-7-10(14-2)4-5-11(9)12/h1,4-5,7,13H,6,8H2,2H3
InChIKeyAWVNCWBXRVUACE-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.18
Rot. Bonds4

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

N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine (PubChem CID 65323575) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
PubChem CID65323575
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cc(OC)ccc1Br
InChIInChI=1S/C11H12BrNO/c1-3-6-13-8-9-7-10(14-2)4-5-11(9)12/h1,4-5,7,13H,6,8H2,2H3
InChIKeyAWVNCWBXRVUACE-UHFFFAOYSA-N
XLogP2.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.18
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]but-3-yn-1-amine
CID 65323558
N-[(2,4-dimethoxyphenyl)methyl]prop-2-yn-1-amine;ethane
CID 171535788
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60969780
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757641
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226851
3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004445

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine (CID 65323575) is N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine is C#CCNCc1cc(OC)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is AWVNCWBXRVUACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-3-6-13-8-9-7-10(14-2)4-5-11(9)12/h1,4-5,7,13H,6,8H2,2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine has a molecular weight of 254.13 g/mol, XLogP of 2.18, 4 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]prop-2-yn-1-amine is sourced from PubChem (CID 65323575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).