1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one

C14H20BrNO — CID 44543265

IUPAC1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one
SMILESCc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIInChI=1S/C14H20BrNO/c1-9-8-11(6-7-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
InChIKeyPFEJBPNFLAFPKN-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.72
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one

1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one (PubChem CID 44543265) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one
PubChem CID44543265
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one
SMILESCc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br
InChIInChI=1S/C14H20BrNO/c1-9-8-11(6-7-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3
InChIKeyPFEJBPNFLAFPKN-UHFFFAOYSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one (CID 44543265) is 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one is Cc1cc(C(=O)C(C)NC(C)(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one?
The InChIKey is PFEJBPNFLAFPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9-8-11(6-7-12(9)15)13(17)10(2)16-14(3,4)5/h6-8,10,16H,1-5H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one?
1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one has a molecular weight of 298.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one is sourced from PubChem (CID 44543265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).