N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine

C15H24BrNO — CID 115262355

IUPACN-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)CBr)cc1C(C)(C)C
InChIInChI=1S/C15H24BrNO/c1-15(2,3)13-10-12(6-7-14(13)18-5)8-9-17(4)11-16/h6-7,10H,8-9,11H2,1-5H3
InChIKeyIFKFMDDVAXRCBL-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.82
Rot. Bonds5

About N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine

N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine (PubChem CID 115262355) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
PubChem CID115262355
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)CBr)cc1C(C)(C)C
InChIInChI=1S/C15H24BrNO/c1-15(2,3)13-10-12(6-7-14(13)18-5)8-9-17(4)11-16/h6-7,10H,8-9,11H2,1-5H3
InChIKeyIFKFMDDVAXRCBL-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
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

N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-N'-methylmethanediamine
CID 115226184
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
1-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168613
[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228051
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
2-[(3-tert-butyl-4-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223039
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine?
The IUPAC name of N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine (CID 115262355) is N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine is COc1ccc(CCN(C)CBr)cc1C(C)(C)C.
What is the InChIKey of N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine?
The InChIKey is IFKFMDDVAXRCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-15(2,3)13-10-12(6-7-14(13)18-5)8-9-17(4)11-16/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine?
N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine has a molecular weight of 314.27 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(3-tert-butyl-4-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 115262355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).