2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine

C18H28BrNO — CID 79341999

IUPAC2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cc(Br)ccc1OCCC)C(C)C
InChIInChI=1S/C18H28BrNO/c1-5-9-20-13-16(14(3)4)11-15-12-17(19)7-8-18(15)21-10-6-2/h7-8,11-12,14,20H,5-6,9-10,13H2,1-4H3
InChIKeyOMUZNYNDGBJFFI-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.28
Rot. Bonds9

About 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine

2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine (PubChem CID 79341999) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
PubChem CID79341999
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1cc(Br)ccc1OCCC)C(C)C
InChIInChI=1S/C18H28BrNO/c1-5-9-20-13-16(14(3)4)11-15-12-17(19)7-8-18(15)21-10-6-2/h7-8,11-12,14,20H,5-6,9-10,13H2,1-4H3
InChIKeyOMUZNYNDGBJFFI-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.28
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

(Z)-4-(5-bromo-2-propoxyphenyl)-3-methylbut-3-en-2-ol
CID 103091202
2-[(5-bromo-2-propoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79341715
(Z)-4-(5-bromo-2-propoxyphenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093379
2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine
CID 79329522
2-[(5-bromo-2-methoxyphenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 79338927
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
CID 103091541
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
(2E)-2-[(5-fluoro-2-methylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 114075399
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347877

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine (CID 79341999) is 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine is CCCNCC(=Cc1cc(Br)ccc1OCCC)C(C)C.
What is the InChIKey of 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
The InChIKey is OMUZNYNDGBJFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-5-9-20-13-16(14(3)4)11-15-12-17(19)7-8-18(15)21-10-6-2/h7-8,11-12,14,20H,5-6,9-10,13H2,1-4H3.
What are the key properties of 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine?
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 79341999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).