7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one

C18H28N2O — CID 60940295

IUPAC7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H28N2O/c19-13-7-2-1-6-12-18(21)20-14-8-11-17(20)15-16-9-4-3-5-10-16/h3-5,9-10,17H,1-2,6-8,11-15,19H2
InChIKeyIHCHKKZNHDKBQG-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.13
Rot. Bonds8

About 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one

7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one (PubChem CID 60940295) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
PubChem CID60940295
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H28N2O/c19-13-7-2-1-6-12-18(21)20-14-8-11-17(20)15-16-9-4-3-5-10-16/h3-5,9-10,17H,1-2,6-8,11-15,19H2
InChIKeyIHCHKKZNHDKBQG-UHFFFAOYSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethoxy)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79473851
6-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 43579532
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 86813580
3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
2-(1-aminocyclobutyl)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79854779
4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
[1-(aminomethyl)cyclopentyl]-(2-benzylpyrrolidin-1-yl)methanone
CID 115434974
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343
7-amino-1-(2-phenylazepan-1-yl)heptan-1-one
CID 119737777
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one (CID 60940295) is 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one is NCCCCCCC(=O)N1CCCC1Cc1ccccc1.
What is the InChIKey of 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one?
The InChIKey is IHCHKKZNHDKBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c19-13-7-2-1-6-12-18(21)20-14-8-11-17(20)15-16-9-4-3-5-10-16/h3-5,9-10,17H,1-2,6-8,11-15,19H2.
What are the key properties of 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one?
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one is sourced from PubChem (CID 60940295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).