5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile

C12H13BrN2O — CID 115653368

IUPAC5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
SMILESC=C(Br)CNCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C12H13BrN2O/c1-9(13)7-15-8-10-3-4-12(16-2)11(5-10)6-14/h3-5,15H,1,7-8H2,2H3
InChIKeyHGZWHFHCUBKULP-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.57
Rot. Bonds5

About 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile

5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile (PubChem CID 115653368) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
PubChem CID115653368
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
SMILESC=C(Br)CNCc1ccc(OC)c(C#N)c1
InChIInChI=1S/C12H13BrN2O/c1-9(13)7-15-8-10-3-4-12(16-2)11(5-10)6-14/h3-5,15H,1,7-8H2,2H3
InChIKeyHGZWHFHCUBKULP-UHFFFAOYSA-N
XLogP2.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-[(3-cyano-4-methoxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115651742
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162
5-[[2-(cyclopropylmethoxy)ethylamino]methyl]-2-methoxybenzonitrile
CID 103699306
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile (CID 115653368) is 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile is C=C(Br)CNCc1ccc(OC)c(C#N)c1.
What is the InChIKey of 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is HGZWHFHCUBKULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-9(13)7-15-8-10-3-4-12(16-2)11(5-10)6-14/h3-5,15H,1,7-8H2,2H3.
What are the key properties of 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile?
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 115653368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).