4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one

C13H20N2O — CID 70369927

IUPAC4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one
SMILESCCNC(Cc1cccc(CN)c1)C(C)=O
InChIInChI=1S/C13H20N2O/c1-3-15-13(10(2)16)8-11-5-4-6-12(7-11)9-14/h4-7,13,15H,3,8-9,14H2,1-2H3
InChIKeyJURGQCGCBLNNDD-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.25
Rot. Bonds6

About 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one

4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one (PubChem CID 70369927) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one
PubChem CID70369927
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one
SMILESCCNC(Cc1cccc(CN)c1)C(C)=O
InChIInChI=1S/C13H20N2O/c1-3-15-13(10(2)16)8-11-5-4-6-12(7-11)9-14/h4-7,13,15H,3,8-9,14H2,1-2H3
InChIKeyJURGQCGCBLNNDD-UHFFFAOYSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
CID 69006684
[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823
(3S)-4-phenyl-3-(2-phenylethylamino)butan-2-one
CID 69016992
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one (CID 70369927) is 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one is CCNC(Cc1cccc(CN)c1)C(C)=O.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one?
The InChIKey is JURGQCGCBLNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-3-15-13(10(2)16)8-11-5-4-6-12(7-11)9-14/h4-7,13,15H,3,8-9,14H2,1-2H3.
What are the key properties of 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one?
4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one has a molecular weight of 220.32 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one is sourced from PubChem (CID 70369927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).