1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one

C18H28N2O2 — CID 119634031

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)N1CCCC1CN
InChIInChI=1S/C18H28N2O2/c1-12(2)15-8-7-13(3)17(10-15)22-14(4)18(21)20-9-5-6-16(20)11-19/h7-8,10,12,14,16H,5-6,9,11,19H2,1-4H3
InChIKeyHDAVMLRAZOLKRX-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.84
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one (PubChem CID 119634031) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
PubChem CID119634031
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)N1CCCC1CN
InChIInChI=1S/C18H28N2O2/c1-12(2)15-8-7-13(3)17(10-15)22-14(4)18(21)20-9-5-6-16(20)11-19/h7-8,10,12,14,16H,5-6,9,11,19H2,1-4H3
InChIKeyHDAVMLRAZOLKRX-UHFFFAOYSA-N
XLogP2.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119651574
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-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
(2S)-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 124694931
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814
1-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 60559753
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119466707
2-[1-[2-(2-methyl-5-propan-2-ylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178706
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one (CID 119634031) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one is Cc1ccc(C(C)C)cc1OC(C)C(=O)N1CCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
The InChIKey is HDAVMLRAZOLKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12(2)15-8-7-13(3)17(10-15)22-14(4)18(21)20-9-5-6-16(20)11-19/h7-8,10,12,14,16H,5-6,9,11,19H2,1-4H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.84, 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-(2-methyl-5-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 119634031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).