1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one

C15H21ClN2O2 — CID 119633499

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCCC2CN)ccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-10-8-13(5-6-14(10)16)20-11(2)15(19)18-7-3-4-12(18)9-17/h5-6,8,11-12H,3-4,7,9,17H2,1-2H3
InChIKeyTUDNLAXKMZNBGC-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.37
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one (PubChem CID 119633499) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
PubChem CID119633499
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCCC2CN)ccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-10-8-13(5-6-14(10)16)20-11(2)15(19)18-7-3-4-12(18)9-17/h5-6,8,11-12H,3-4,7,9,17H2,1-2H3
InChIKeyTUDNLAXKMZNBGC-UHFFFAOYSA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119436728
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 119631922
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119631520
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
2-(3-acetylphenoxy)-1-[2-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119631303
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one
CID 119634031
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119466707
1-[2-(aminomethyl)piperidin-1-yl]-2-(3-propan-2-ylphenoxy)propan-1-one
CID 119466741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one (CID 119633499) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one is Cc1cc(OC(C)C(=O)N2CCCC2CN)ccc1Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one?
The InChIKey is TUDNLAXKMZNBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-8-13(5-6-14(10)16)20-11(2)15(19)18-7-3-4-12(18)9-17/h5-6,8,11-12H,3-4,7,9,17H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.37, 4 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-(4-chloro-3-methylphenoxy)propan-1-one is sourced from PubChem (CID 119633499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).