bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine

C11H16BrNO — CID 116947618

IUPACbromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine
SMILESCOc1c(C)cc(C(N)Br)c(C)c1C
InChIInChI=1S/C11H16BrNO/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5,11H,13H2,1-4H3
InChIKeyDCTNYGYUPPLHSQ-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.97
Rot. Bonds2

About bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine

bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine (PubChem CID 116947618) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine.

Molecular Properties

Compound Namebromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine
PubChem CID116947618
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Namebromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine
SMILESCOc1c(C)cc(C(N)Br)c(C)c1C
InChIInChI=1S/C11H16BrNO/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5,11H,13H2,1-4H3
InChIKeyDCTNYGYUPPLHSQ-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methoxy-(4-methoxy-2,3,5-trimethylphenyl)methanamine
CID 116947288
1-(4-methoxy-2,3,5-trimethylphenyl)propane-1,3-diamine
CID 116932790
1-(4-methoxy-2,3,5-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 82297222
1-[2-chloro-1-(4-methoxy-2,3,5-trimethylphenyl)ethyl]-4-methoxy-2,3,5-trimethylbenzene
CID 88767616
1-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)-N-methylmethanamine
CID 116961496
1-(4-methoxy-2,3,5-trimethylphenyl)-3-methylbutane-1,4-diamine
CID 116934191
1-(4-methoxy-2,3,5-trimethylphenyl)-3,3-dimethylbutane-1,4-diamine
CID 116934631
1-(4-methoxy-2,3,5-trimethylphenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 116904827
(4-methoxy-2,3,5-trimethylphenyl)-(methylamino)methanol
CID 116954672
(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
[1-(aminomethyl)cyclobutyl]-(4-methoxy-2,3,5-trimethylphenyl)methanamine
CID 116943845
1-(4-methoxy-2,3,5-trimethylphenyl)-2-methylsulfanylethanol
CID 116830198

Frequently Asked Questions

What is the IUPAC name of bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine?
The IUPAC name of bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine (CID 116947618) is bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine.
What is the SMILES notation for bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine?
The canonical SMILES for bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine is COc1c(C)cc(C(N)Br)c(C)c1C.
What is the InChIKey of bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine?
The InChIKey is DCTNYGYUPPLHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-6-5-9(11(12)13)7(2)8(3)10(6)14-4/h5,11H,13H2,1-4H3.
What are the key properties of bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine?
bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine has a molecular weight of 258.16 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(4-methoxy-2,3,5-trimethylphenyl)methanamine is sourced from PubChem (CID 116947618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).