2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine

C14H20BrNO — CID 102640559

IUPAC2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H20BrNO/c1-5-14(2,10-16-3)9-11-8-12(17-4)6-7-13(11)15/h5-8,16H,1,9-10H2,2-4H3
InChIKeyNKBPYUZRNLNWBV-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.41
Rot. Bonds6

About 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine

2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine (PubChem CID 102640559) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine
PubChem CID102640559
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H20BrNO/c1-5-14(2,10-16-3)9-11-8-12(17-4)6-7-13(11)15/h5-8,16H,1,9-10H2,2-4H3
InChIKeyNKBPYUZRNLNWBV-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641215
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
1-(2-bromo-5-methoxyphenyl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228340
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-3-ol
CID 65327602
2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640578
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-1-ol
CID 66057917
3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83149504
N-[3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 83159794
2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-diethylhexan-1-amine
CID 65327025
2-[(2-bromo-5-methoxyphenyl)methyl]-2-ethylbutan-1-ol
CID 66060635
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
N-[(2-bromo-5-methoxyphenyl)methyl]ethenesulfonamide
CID 167789638

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine (CID 102640559) is 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine is C=CC(C)(CNC)Cc1cc(OC)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The InChIKey is NKBPYUZRNLNWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-5-14(2,10-16-3)9-11-8-12(17-4)6-7-13(11)15/h5-8,16H,1,9-10H2,2-4H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine is sourced from PubChem (CID 102640559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).