[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C13H18N2O2 — CID 28706941

IUPAC[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H]2CN)cc1
InChIInChI=1S/C13H18N2O2/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14/h4-7,11H,2-3,8-9,14H2,1H3/t11-/m0/s1
InChIKeyTVACTRTYKZGVIJ-NSHDSACASA-N
MW234.30 g/mol
LogP1.26
Rot. Bonds3

About [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 28706941) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID28706941
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H]2CN)cc1
InChIInChI=1S/C13H18N2O2/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14/h4-7,11H,2-3,8-9,14H2,1H3/t11-/m0/s1
InChIKeyTVACTRTYKZGVIJ-NSHDSACASA-N
XLogP1.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-aminopropyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 63767656
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[2-(bromomethyl)azepan-1-yl]-(4-methoxyphenyl)methanone
CID 116639403
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 28706941) is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC[C@H]2CN)cc1.
What is the InChIKey of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is TVACTRTYKZGVIJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-12-6-4-10(5-7-12)13(16)15-8-2-3-11(15)9-14/h4-7,11H,2-3,8-9,14H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 28706941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).