N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine

C14H17Br2NO — CID 106226740

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C14H17Br2NO/c1-4-6-12(5-2)17-9-10-7-11(15)8-13(16)14(10)18-3/h2,7-8,12,17H,4,6,9H2,1,3H3
InChIKeyDLMDSKZJOGHLTB-UHFFFAOYSA-N
MW375.10 g/mol
LogP4.11
Rot. Bonds6

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine (PubChem CID 106226740) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
PubChem CID106226740
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Br)cc(Br)c1OC
InChIInChI=1S/C14H17Br2NO/c1-4-6-12(5-2)17-9-10-7-11(15)8-13(16)14(10)18-3/h2,7-8,12,17H,4,6,9H2,1,3H3
InChIKeyDLMDSKZJOGHLTB-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 54.11
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]pent-4-yn-2-amine
CID 113244948
N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226851
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 115644565
4-[(3,5-dibromo-2-methoxyphenyl)methylamino]pentan-2-ol
CID 113376063
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
(1S)-1-cyclopentyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81386867
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789767
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,2-difluoroethanamine
CID 115405637
N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106226201
(1R)-1-cycloheptyl-N-[(3,5-dibromo-2-methoxyphenyl)methyl]ethanamine
CID 81389601

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine (CID 106226740) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(Br)cc(Br)c1OC.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine?
The InChIKey is DLMDSKZJOGHLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-4-6-12(5-2)17-9-10-7-11(15)8-13(16)14(10)18-3/h2,7-8,12,17H,4,6,9H2,1,3H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine has a molecular weight of 375.10 g/mol, XLogP of 4.11, 6 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]hex-1-yn-3-amine is sourced from PubChem (CID 106226740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).