N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine

C13H15Br2NO — CID 113244948

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H15Br2NO/c1-4-5-9(2)16-8-10-6-11(14)7-12(15)13(10)17-3/h1,6-7,9,16H,5,8H2,2-3H3
InChIKeyCQWDOGGVVXSZOO-UHFFFAOYSA-N
MW361.08 g/mol
LogP3.72
Rot. Bonds5

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine (PubChem CID 113244948) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
PubChem CID113244948
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C13H15Br2NO/c1-4-5-9(2)16-8-10-6-11(14)7-12(15)13(10)17-3/h1,6-7,9,16H,5,8H2,2-3H3
InChIKeyCQWDOGGVVXSZOO-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226740
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81389601
(1R)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405830
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615294
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 60658981
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769043
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789767

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine (CID 113244948) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1cc(Br)cc(Br)c1OC.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine?
The InChIKey is CQWDOGGVVXSZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-4-5-9(2)16-8-10-6-11(14)7-12(15)13(10)17-3/h1,6-7,9,16H,5,8H2,2-3H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine has a molecular weight of 361.08 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 113244948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).