1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride

C18H30ClNO2 — CID 3083678

IUPAC1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride
SMILESCCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C.Cl
InChIInChI=1S/C18H29NO2.ClH/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H
InChIKeyKLTGHWCBYMXNQD-UHFFFAOYSA-N
MW327.90 g/mol
LogP4.59
Rot. Bonds9

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

1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride (PubChem CID 3083678) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride
PubChem CID3083678
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Name1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride
SMILESCCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C.Cl
InChIInChI=1S/C18H29NO2.ClH/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H
InChIKeyKLTGHWCBYMXNQD-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride?
The IUPAC name of 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride (CID 3083678) is 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride is CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C.Cl.
What is the InChIKey of 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride?
The InChIKey is KLTGHWCBYMXNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2.ClH/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5;/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3;1H.
What are the key properties of 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride?
1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride has a molecular weight of 327.90 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 3083678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).