6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one

C12H24N2O2 — CID 102780522

IUPAC6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one
SMILESCC1CCN(C(=O)CCCCCN)C1CO
InChIInChI=1S/C12H24N2O2/c1-10-6-8-14(11(10)9-15)12(16)5-3-2-4-7-13/h10-11,15H,2-9,13H2,1H3
InChIKeyRJSBRWNZQBRCQS-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.73
Rot. Bonds6

About 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one

6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one (PubChem CID 102780522) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one
PubChem CID102780522
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one
SMILESCC1CCN(C(=O)CCCCCN)C1CO
InChIInChI=1S/C12H24N2O2/c1-10-6-8-14(11(10)9-15)12(16)5-3-2-4-7-13/h10-11,15H,2-9,13H2,1H3
InChIKeyRJSBRWNZQBRCQS-UHFFFAOYSA-N
XLogP0.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pentan-1-one
CID 107910725
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
CID 102787238
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
[1-(aminomethyl)cyclopropyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102778470
2-(cyclopropylmethylamino)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102780606
2-(2,6-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738066
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 102784452
cyclopropyl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738013
6-amino-1-[4-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43133252

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one (CID 102780522) is 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one is CC1CCN(C(=O)CCCCCN)C1CO.
What is the InChIKey of 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one?
The InChIKey is RJSBRWNZQBRCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10-6-8-14(11(10)9-15)12(16)5-3-2-4-7-13/h10-11,15H,2-9,13H2,1H3.
What are the key properties of 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one?
6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 102780522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).