2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

C15H22BrNO — CID 79347877

IUPAC2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1cccc(Br)c1)C(C)C
InChIInChI=1S/C15H22BrNO/c1-12(2)14(11-17-7-8-18-3)9-13-5-4-6-15(16)10-13/h4-6,9-10,12,17H,7-8,11H2,1-3H3
InChIKeyUZBLXXJDSNDWJW-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.72
Rot. Bonds7

About 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79347877) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79347877
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1cccc(Br)c1)C(C)C
InChIInChI=1S/C15H22BrNO/c1-12(2)14(11-17-7-8-18-3)9-13-5-4-6-15(16)10-13/h4-6,9-10,12,17H,7-8,11H2,1-3H3
InChIKeyUZBLXXJDSNDWJW-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-methyl-2-[(3-methylphenyl)methylidene]butan-1-amine
CID 79347991
N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
CID 79339304
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79342914
(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 106534568
2-[(2,6-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347760
2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79339930
N-(2-methoxyethyl)-3-methyl-2-[(2,4,5-trimethylphenyl)methylidene]butan-1-amine
CID 79347105
N-ethyl-2-[(3-methoxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79339792
3-(3-bromophenyl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79338287
(E)-N-(2-methoxyethyl)-4-phenyl-2-propan-2-ylpent-2-en-1-amine
CID 107293125
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79341999
(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
CID 107105341

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79347877) is 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(=Cc1cccc(Br)c1)C(C)C.
What is the InChIKey of 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is UZBLXXJDSNDWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-12(2)14(11-17-7-8-18-3)9-13-5-4-6-15(16)10-13/h4-6,9-10,12,17H,7-8,11H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79347877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).