1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine

C13H20BrNO — CID 117461462

IUPAC1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine
SMILESCCC(CC)c1ccc(CNOC)cc1Br
InChIInChI=1S/C13H20BrNO/c1-4-11(5-2)12-7-6-10(8-13(12)14)9-15-16-3/h6-8,11,15H,4-5,9H2,1-3H3
InChIKeyVJRSLENIDFRHQZ-UHFFFAOYSA-N
MW286.21 g/mol
LogP4.00
Rot. Bonds6

About 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine

1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine (PubChem CID 117461462) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine
PubChem CID117461462
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine
SMILESCCC(CC)c1ccc(CNOC)cc1Br
InChIInChI=1S/C13H20BrNO/c1-4-11(5-2)12-7-6-10(8-13(12)14)9-15-16-3/h6-8,11,15H,4-5,9H2,1-3H3
InChIKeyVJRSLENIDFRHQZ-UHFFFAOYSA-N
XLogP4.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-propan-2-ylphenyl)-N-methoxymethanamine
CID 117398541
1-[3-bromo-4-(difluoromethyl)phenyl]-N-methoxymethanamine
CID 117419019
1-(3-bromo-4-pentan-3-ylphenyl)propan-2-amine
CID 117457500
1-(4-butan-2-yl-3-chlorophenyl)-N-methoxymethanamine
CID 117327954
N-methoxy-1-(2-pentan-3-ylphenyl)methanamine
CID 117296773
1-(3-bromo-4-cyclohexylphenyl)-N-methoxymethanamine
CID 117480345
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117460986
N-methoxy-1-(3-phenyl-4-propan-2-ylphenyl)methanamine
CID 117391754
2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
CID 117459199
1-(3-bromo-4,5-difluorophenyl)-N-methoxymethanamine
CID 117383021
3-bromo-4-pentan-3-ylbenzaldehyde
CID 83844091
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine?
The IUPAC name of 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine (CID 117461462) is 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine.
What is the SMILES notation for 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine?
The canonical SMILES for 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine is CCC(CC)c1ccc(CNOC)cc1Br.
What is the InChIKey of 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine?
The InChIKey is VJRSLENIDFRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-4-11(5-2)12-7-6-10(8-13(12)14)9-15-16-3/h6-8,11,15H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine?
1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine has a molecular weight of 286.21 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pentan-3-ylphenyl)-N-methoxymethanamine is sourced from PubChem (CID 117461462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).