[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone

C18H20N2O2 — CID 126782744

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
SMILESNCC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C18H20N2O2/c19-12-14-9-10-20(13-14)18(21)15-5-4-8-17(11-15)22-16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13,19H2
InChIKeySNACTQPBOMCDIV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.90
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone (PubChem CID 126782744) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
PubChem CID126782744
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone
SMILESNCC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C18H20N2O2/c19-12-14-9-10-20(13-14)18(21)15-5-4-8-17(11-15)22-16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13,19H2
InChIKeySNACTQPBOMCDIV-UHFFFAOYSA-N
XLogP2.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)azetidin-1-yl]-(3-phenoxyphenyl)methanone
CID 71730904
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[3-(aminomethyl)pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62918972
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(3-chlorophenoxy)phenyl]methanone
CID 124612110
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(3-methoxypropoxy)phenyl]methanone
CID 119484172
[2-(aminomethyl)piperidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 119467327
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119486463
[(3R)-3-aminopyrrolidin-1-yl]-[3-(2-phenylethoxy)phenyl]methanone
CID 125448030
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119486462
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone (CID 126782744) is [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone is NCC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
The InChIKey is SNACTQPBOMCDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c19-12-14-9-10-20(13-14)18(21)15-5-4-8-17(11-15)22-16-6-2-1-3-7-16/h1-8,11,14H,9-10,12-13,19H2.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 296.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 126782744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).