2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one

C18H29N3O — CID 21070228

IUPAC2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCN(C)Cc1ccc(CC(N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H29N3O/c1-3-10-20(2)14-16-8-6-15(7-9-16)13-17(19)18(22)21-11-4-5-12-21/h6-9,17H,3-5,10-14,19H2,1-2H3
InChIKeyCWBRYIMIJDHHJI-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.02
Rot. Bonds7

About 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one

2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 21070228) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID21070228
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCN(C)Cc1ccc(CC(N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C18H29N3O/c1-3-10-20(2)14-16-8-6-15(7-9-16)13-17(19)18(22)21-11-4-5-12-21/h6-9,17H,3-5,10-14,19H2,1-2H3
InChIKeyCWBRYIMIJDHHJI-UHFFFAOYSA-N
XLogP2.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904143
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
2-amino-3-(4-imidazolidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 23002640
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
(2R)-2-amino-3-(4-hydroxyphenyl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 104904641

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one (CID 21070228) is 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one is CCCN(C)Cc1ccc(CC(N)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CWBRYIMIJDHHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-10-20(2)14-16-8-6-15(7-9-16)13-17(19)18(22)21-11-4-5-12-21/h6-9,17H,3-5,10-14,19H2,1-2H3.
What are the key properties of 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one?
2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 21070228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).