[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride

C16H25ClN2O2 — CID 119631878

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-2-3-11-20-15-8-6-13(7-9-15)16(19)18-10-4-5-14(18)12-17;/h6-9,14H,2-5,10-12,17H2,1H3;1H
InChIKeyBTLMTDDNEKTXJF-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.85
Rot. Bonds6

About [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride (PubChem CID 119631878) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
PubChem CID119631878
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
SMILESCCCCOc1ccc(C(=O)N2CCCC2CN)cc1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-2-3-11-20-15-8-6-13(7-9-15)16(19)18-10-4-5-14(18)12-17;/h6-9,14H,2-5,10-12,17H2,1H3;1H
InChIKeyBTLMTDDNEKTXJF-UHFFFAOYSA-N
XLogP2.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.85
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

(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
CID 119631656
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 90585646
[2-(aminomethyl)pyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119633406
[2-(aminomethyl)piperidin-1-yl]-(3,4-dipropoxyphenyl)methanone;hydrochloride
CID 119469137
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119466604
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119632417
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride (CID 119631878) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride is CCCCOc1ccc(C(=O)N2CCCC2CN)cc1.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
The InChIKey is BTLMTDDNEKTXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-2-3-11-20-15-8-6-13(7-9-15)16(19)18-10-4-5-14(18)12-17;/h6-9,14H,2-5,10-12,17H2,1H3;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119631878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).