N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine

C13H20BrNO — CID 115261853

IUPACN-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
SMILESCOc1ccc(C(C)(C)C)cc1CNCBr
InChIInChI=1S/C13H20BrNO/c1-13(2,3)11-5-6-12(16-4)10(7-11)8-15-9-14/h5-7,15H,8-9H2,1-4H3
InChIKeyQBYKQPQUWCVFPQ-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.43
Rot. Bonds4

About N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine

N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine (PubChem CID 115261853) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
PubChem CID115261853
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
SMILESCOc1ccc(C(C)(C)C)cc1CNCBr
InChIInChI=1S/C13H20BrNO/c1-13(2,3)11-5-6-12(16-4)10(7-11)8-15-9-14/h5-7,15H,8-9H2,1-4H3
InChIKeyQBYKQPQUWCVFPQ-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.43
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

2-[(5-tert-butyl-2-methoxyphenyl)methylamino]ethanol
CID 94687236
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205811
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
CID 115201190
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
2-(5-tert-butyl-2-methoxyphenyl)acetohydrazide
CID 116843348
1-(5-tert-butyl-2-methoxyphenyl)-N-methylpropan-2-amine
CID 82262287
2-(5-tert-butyl-2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846169
1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
CID 160796966

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine?
The IUPAC name of N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine (CID 115261853) is N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine.
What is the SMILES notation for N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine?
The canonical SMILES for N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine is COc1ccc(C(C)(C)C)cc1CNCBr.
What is the InChIKey of N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine?
The InChIKey is QBYKQPQUWCVFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-13(2,3)11-5-6-12(16-4)10(7-11)8-15-9-14/h5-7,15H,8-9H2,1-4H3.
What are the key properties of N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine?
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine has a molecular weight of 286.21 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine is sourced from PubChem (CID 115261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).