1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride

C16H25ClN2O2 — CID 119634469

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCC(C)c1cccc(OCC(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-12(2)13-5-3-7-15(9-13)20-11-16(19)18-8-4-6-14(18)10-17;/h3,5,7,9,12,14H,4,6,8,10-11,17H2,1-2H3;1H
InChIKeySQQHRFSSAFUULQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.56
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride (PubChem CID 119634469) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
PubChem CID119634469
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCC(C)c1cccc(OCC(=O)N2CCCC2CN)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-12(2)13-5-3-7-15(9-13)20-11-16(19)18-8-4-6-14(18)10-17;/h3,5,7,9,12,14H,4,6,8,10-11,17H2,1-2H3;1H
InChIKeySQQHRFSSAFUULQ-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 55640322
2-(3-aminophenoxy)-1-(2-ethylpyrrolidin-1-yl)ethanone
CID 61103114
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
2-(3-aminophenoxy)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 62886053
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 119664519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride (CID 119634469) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride is CC(C)c1cccc(OCC(=O)N2CCCC2CN)c1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride?
The InChIKey is SQQHRFSSAFUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-12(2)13-5-3-7-15(9-13)20-11-16(19)18-8-4-6-14(18)10-17;/h3,5,7,9,12,14H,4,6,8,10-11,17H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119634469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).