1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride

C12H25ClN2O2 — CID 119634107

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride
SMILESCCCCOC(C)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C12H24N2O2.ClH/c1-3-4-8-16-10(2)12(15)14-7-5-6-11(14)9-13;/h10-11H,3-9,13H2,1-2H3;1H
InChIKeyZXVWDCYCSPHHTC-UHFFFAOYSA-N
MW264.80 g/mol
LogP1.56
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride (PubChem CID 119634107) has the molecular formula C12H25ClN2O2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride
PubChem CID119634107
Molecular FormulaC12H25ClN2O2
Molecular Weight264.80 g/mol
Exact Mass264.16
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride
SMILESCCCCOC(C)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C12H24N2O2.ClH/c1-3-4-8-16-10(2)12(15)14-7-5-6-11(14)9-13;/h10-11H,3-9,13H2,1-2H3;1H
InChIKeyZXVWDCYCSPHHTC-UHFFFAOYSA-N
XLogP1.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 51.56
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

[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
1-(4-aminopiperidin-1-yl)-2-butoxypropan-1-one;hydrochloride
CID 119376332
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 81482767
1-[(3R)-3-aminopyrrolidin-1-yl]-2-butoxypropan-1-one
CID 119412902
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
1-[2-(aminomethyl)piperidin-1-yl]-2,3-dimethylbutan-1-one;hydrochloride
CID 119466546
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119634234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride (CID 119634107) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride is CCCCOC(C)C(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride?
The InChIKey is ZXVWDCYCSPHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.ClH/c1-3-4-8-16-10(2)12(15)14-7-5-6-11(14)9-13;/h10-11H,3-9,13H2,1-2H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-butoxypropan-1-one;hydrochloride has a molecular weight of 264.80 g/mol, XLogP of 1.56, 6 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-butoxypropan-1-one;hydrochloride is sourced from PubChem (CID 119634107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).