[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone

C17H26N2O2 — CID 119486348

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-2-3-4-11-21-16-7-5-15(6-8-16)17(20)19-10-9-14(12-18)13-19/h5-8,14H,2-4,9-13,18H2,1H3
InChIKeyYTEKLENFOKZPHK-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.68
Rot. Bonds7

About [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone (PubChem CID 119486348) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
PubChem CID119486348
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-2-3-4-11-21-16-7-5-15(6-8-16)17(20)19-10-9-14(12-18)13-19/h5-8,14H,2-4,9-13,18H2,1H3
InChIKeyYTEKLENFOKZPHK-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 119483421
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 120814614
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-tert-butylphenoxy)methyl]phenyl]methanone
CID 119483396
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone (CID 119486348) is [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CCC(CN)C2)cc1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is YTEKLENFOKZPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-3-4-11-21-16-7-5-15(6-8-16)17(20)19-10-9-14(12-18)13-19/h5-8,14H,2-4,9-13,18H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone has a molecular weight of 290.41 g/mol, XLogP of 2.68, 7 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]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 119486348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).