N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine

C14H18BrNO2 — CID 63997065

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C14H18BrNO2/c1-6-14(2,3)16-9-10-7-11(15)13(18-5)12(8-10)17-4/h1,7-8,16H,9H2,2-5H3
InChIKeyMTHMZKSXSOXKGG-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.97
Rot. Bonds5

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine (PubChem CID 63997065) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
PubChem CID63997065
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C14H18BrNO2/c1-6-14(2,3)16-9-10-7-11(15)13(18-5)12(8-10)17-4/h1,7-8,16H,9H2,2-5H3
InChIKeyMTHMZKSXSOXKGG-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056484
2,4-dibromo-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]aniline
CID 43683217
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104628235
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine (CID 63997065) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine?
The InChIKey is MTHMZKSXSOXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-6-14(2,3)16-9-10-7-11(15)13(18-5)12(8-10)17-4/h1,7-8,16H,9H2,2-5H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine has a molecular weight of 312.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63997065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).