3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one

C20H24ClNO — CID 46232331

IUPAC3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C20H24ClNO/c1-20(2,3)22(15-16-7-5-4-6-8-16)14-13-19(23)17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3
InChIKeyBYRRGYMIOHFRRD-UHFFFAOYSA-N
MW329.87 g/mol
LogP5.21
Rot. Bonds6

About 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one

3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one (PubChem CID 46232331) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one
PubChem CID46232331
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C20H24ClNO/c1-20(2,3)22(15-16-7-5-4-6-8-16)14-13-19(23)17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3
InChIKeyBYRRGYMIOHFRRD-UHFFFAOYSA-N
XLogP5.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one (CID 46232331) is 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one is CC(C)(C)N(CCC(=O)c1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one?
The InChIKey is BYRRGYMIOHFRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO/c1-20(2,3)22(15-16-7-5-4-6-8-16)14-13-19(23)17-9-11-18(21)12-10-17/h4-12H,13-15H2,1-3H3.
What are the key properties of 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one?
3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one has a molecular weight of 329.87 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(tert-butyl)amino]-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 46232331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).