4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide

C13H19BrN2O — CID 115155472

IUPAC4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide
SMILESCN(CCc1ccc(Br)cc1)C(=O)CCCN
InChIInChI=1S/C13H19BrN2O/c1-16(13(17)3-2-9-15)10-8-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,15H2,1H3
InChIKeyQFYGVDFGFOLHCR-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.19
Rot. Bonds6

About 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide

4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide (PubChem CID 115155472) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide
PubChem CID115155472
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide
SMILESCN(CCc1ccc(Br)cc1)C(=O)CCCN
InChIInChI=1S/C13H19BrN2O/c1-16(13(17)3-2-9-15)10-8-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,15H2,1H3
InChIKeyQFYGVDFGFOLHCR-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide?
The IUPAC name of 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide (CID 115155472) is 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide?
The canonical SMILES for 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide is CN(CCc1ccc(Br)cc1)C(=O)CCCN.
What is the InChIKey of 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide?
The InChIKey is QFYGVDFGFOLHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-16(13(17)3-2-9-15)10-8-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,15H2,1H3.
What are the key properties of 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide?
4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide has a molecular weight of 299.21 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-bromophenyl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 115155472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).