N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine

C12H16BrNO — CID 114615657

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1ccc(OC)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-9(2)7-14-8-10-4-5-12(15-3)11(13)6-10/h4-6,14H,1,7-8H2,2-3H3
InChIKeyVXOGZKIZHWDHQT-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.12
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 114615657) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
PubChem CID114615657
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1ccc(OC)c(Br)c1
InChIInChI=1S/C12H16BrNO/c1-9(2)7-14-8-10-4-5-12(15-3)11(13)6-10/h4-6,14H,1,7-8H2,2-3H3
InChIKeyVXOGZKIZHWDHQT-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.12
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

1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine (CID 114615657) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1ccc(OC)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is VXOGZKIZHWDHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9(2)7-14-8-10-4-5-12(15-3)11(13)6-10/h4-6,14H,1,7-8H2,2-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 270.17 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 114615657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).