2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine

C15H22BrN — CID 79329444

IUPAC2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(Br)c(C)c1)CC
InChIInChI=1S/C15H22BrN/c1-4-8-17-11-13(5-2)10-14-6-7-15(16)12(3)9-14/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyRTEHBAGNVDQTAY-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.55
Rot. Bonds6

About 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine

2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine (PubChem CID 79329444) has the molecular formula C15H22BrN and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
PubChem CID79329444
Molecular FormulaC15H22BrN
Molecular Weight296.25 g/mol
Exact Mass295.09
IUPAC Name2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(Br)c(C)c1)CC
InChIInChI=1S/C15H22BrN/c1-4-8-17-11-13(5-2)10-14-6-7-15(16)12(3)9-14/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyRTEHBAGNVDQTAY-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine
CID 79329977
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
2-[(4-ethylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329321
(2E)-2-[(2-methylquinolin-6-yl)methylidene]-N-propylbutan-1-amine
CID 105379764
(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine
CID 106889685
(2Z)-2-[(3-bromo-4-methylphenyl)methylidene]butan-1-amine
CID 105411779
2-[(5-methylthiophen-2-yl)methylidene]-N-propylbutan-1-amine
CID 79329770
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
CID 79329095
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
3-(4-bromo-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340621
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine (CID 79329444) is 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1ccc(Br)c(C)c1)CC.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine?
The InChIKey is RTEHBAGNVDQTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN/c1-4-8-17-11-13(5-2)10-14-6-7-15(16)12(3)9-14/h6-7,9-10,17H,4-5,8,11H2,1-3H3.
What are the key properties of 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine?
2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine has a molecular weight of 296.25 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79329444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).