2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one

C8H17N3O — CID 131134494

IUPAC2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCC(CN)C1
InChIInChI=1S/C8H17N3O/c1-6(10)8(12)11-3-2-7(4-9)5-11/h6-7H,2-5,9-10H2,1H3
InChIKeyCTABARJUNJNEAQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.86
Rot. Bonds2

About 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one

2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 131134494) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID131134494
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCC(CN)C1
InChIInChI=1S/C8H17N3O/c1-6(10)8(12)11-3-2-7(4-9)5-11/h6-7H,2-5,9-10H2,1H3
InChIKeyCTABARJUNJNEAQ-UHFFFAOYSA-N
XLogP-0.86
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129393084
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119484101
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-cyclohexyl-2-methylpropan-1-one;hydrochloride
CID 119485730
2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43590427
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
1-[(2R)-2-aminopropanoyl]piperidine-3,4-dicarboxylic acid
CID 113353831
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 61148515
(2S)-2-amino-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380985
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one (CID 131134494) is 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one is CC(N)C(=O)N1CCC(CN)C1.
What is the InChIKey of 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CTABARJUNJNEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-6(10)8(12)11-3-2-7(4-9)5-11/h6-7H,2-5,9-10H2,1H3.
What are the key properties of 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one?
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 171.24 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 131134494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).