1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one

C18H28ClNO2 — CID 30304

IUPAC1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1cc(Cl)ccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C18H28ClNO2/c1-6-7-17(21)16-12-15(19)8-9-18(16)22-11-10-20(13(2)3)14(4)5/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyVINIHWKNHVRYQN-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.82
Rot. Bonds9

About 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one

1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one (PubChem CID 30304) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one
PubChem CID30304
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1cc(Cl)ccc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C18H28ClNO2/c1-6-7-17(21)16-12-15(19)8-9-18(16)22-11-10-20(13(2)3)14(4)5/h8-9,12-14H,6-7,10-11H2,1-5H3
InChIKeyVINIHWKNHVRYQN-UHFFFAOYSA-N
XLogP4.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one?
The IUPAC name of 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one (CID 30304) is 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one.
What is the SMILES notation for 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one?
The canonical SMILES for 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one is CCCC(=O)c1cc(Cl)ccc1OCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one?
The InChIKey is VINIHWKNHVRYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-6-7-17(21)16-12-15(19)8-9-18(16)22-11-10-20(13(2)3)14(4)5/h8-9,12-14H,6-7,10-11H2,1-5H3.
What are the key properties of 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one?
1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one has a molecular weight of 325.88 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one is sourced from PubChem (CID 30304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).