2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one

C17H27N3O — CID 107367919

IUPAC2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N(CCCN)Cc1ccccc1
InChIInChI=1S/C17H27N3O/c1-15(17(21)19-11-5-6-12-19)20(13-7-10-18)14-16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14,18H2,1H3
InChIKeyJWDFDYYTYDHYOM-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.85
Rot. Bonds7

About 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one

2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 107367919) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID107367919
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)N(CCCN)Cc1ccccc1
InChIInChI=1S/C17H27N3O/c1-15(17(21)19-11-5-6-12-19)20(13-7-10-18)14-16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14,18H2,1H3
InChIKeyJWDFDYYTYDHYOM-UHFFFAOYSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-aminoethyl(benzyl)amino]-1-morpholin-4-ylpropan-1-one
CID 61015072
2-[3-aminopropyl(ethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 43137255
N-(3-aminopropyl)-N-benzylazepane-1-carboxamide
CID 107366335
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
2-[3-aminopropyl(benzyl)amino]-N,N-diethylpropanamide
CID 107367320
(2R)-2-[(4-fluorophenyl)methyl-(3-methoxypropyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124757480
N'-benzyl-N'-propan-2-ylheptane-1,7-diamine
CID 28597865
2-amino-4-(dibenzylamino)-1-piperidin-1-ylbutan-1-one
CID 72975484
ethyl (E)-4-(dibenzylamino)-3-pyrrolidin-1-ylpent-2-enoate
CID 10763111
2-[3-aminopropyl(ethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 43137254
6-amino-2-(benzylamino)-1-piperidin-1-ylhexan-1-one
CID 75237895
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 107367919) is 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)N(CCCN)Cc1ccccc1.
What is the InChIKey of 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JWDFDYYTYDHYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-15(17(21)19-11-5-6-12-19)20(13-7-10-18)14-16-8-3-2-4-9-16/h2-4,8-9,15H,5-7,10-14,18H2,1H3.
What are the key properties of 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one?
2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 107367919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).