N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide

C14H21N3O3 — CID 106668137

IUPACN-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
SMILESCC(C(=O)Nc1cccc(CN)c1)N1CC(O)C(O)C1
InChIInChI=1S/C14H21N3O3/c1-9(17-7-12(18)13(19)8-17)14(20)16-11-4-2-3-10(5-11)6-15/h2-5,9,12-13,18-19H,6-8,15H2,1H3,(H,16,20)
InChIKeyXXYBBCNRFUPCPU-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.49
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide

N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide (PubChem CID 106668137) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
PubChem CID106668137
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide
SMILESCC(C(=O)Nc1cccc(CN)c1)N1CC(O)C(O)C1
InChIInChI=1S/C14H21N3O3/c1-9(17-7-12(18)13(19)8-17)14(20)16-11-4-2-3-10(5-11)6-15/h2-5,9,12-13,18-19H,6-8,15H2,1H3,(H,16,20)
InChIKeyXXYBBCNRFUPCPU-UHFFFAOYSA-N
XLogP-0.49
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(aminomethyl)phenyl]-2-(4-hydroxypiperidin-1-yl)propanamide
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N-[3-(aminomethyl)phenyl]-2-(4-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 81095450
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
2-amino-N-[3-(aminomethyl)phenyl]propanamide
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CID 61226146
N-[3-(aminomethyl)phenyl]-2-butan-2-ylsulfinylpropanamide
CID 81328323
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-(3-aminophenyl)-2-(3-hydroxypyrrolidin-1-yl)propanamide
CID 62916842
1-[3-(aminomethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
CID 64732542
(2S)-N-(3-bromophenyl)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430772
(2S)-N-(3-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 9430774

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide (CID 106668137) is N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide is CC(C(=O)Nc1cccc(CN)c1)N1CC(O)C(O)C1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide?
The InChIKey is XXYBBCNRFUPCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(17-7-12(18)13(19)8-17)14(20)16-11-4-2-3-10(5-11)6-15/h2-5,9,12-13,18-19H,6-8,15H2,1H3,(H,16,20).
What are the key properties of N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide?
N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide has a molecular weight of 279.34 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-2-(3,4-dihydroxypyrrolidin-1-yl)propanamide is sourced from PubChem (CID 106668137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).