3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide

C14H19N3O2 — CID 154988393

IUPAC3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide
SMILESC=NC(=O)[C@H](CCC)NC(=O)c1cccc(CN)c1
InChIInChI=1S/C14H19N3O2/c1-3-5-12(14(19)16-2)17-13(18)11-7-4-6-10(8-11)9-15/h4,6-8,12H,2-3,5,9,15H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyWXLJYSLTVVGTIH-LBPRGKRZSA-N
MW261.33 g/mol
LogP1.27
Rot. Bonds6

About 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide

3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide (PubChem CID 154988393) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide
PubChem CID154988393
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide
SMILESC=NC(=O)[C@H](CCC)NC(=O)c1cccc(CN)c1
InChIInChI=1S/C14H19N3O2/c1-3-5-12(14(19)16-2)17-13(18)11-7-4-6-10(8-11)9-15/h4,6-8,12H,2-3,5,9,15H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyWXLJYSLTVVGTIH-LBPRGKRZSA-N
XLogP1.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
3-(aminomethyl)-N-(3-ethylpentan-2-yl)benzamide
CID 55261527
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
3-(aminomethyl)-N-[1-(4-fluorophenyl)propan-2-yl]benzamide
CID 62995433
3-(chloromethyl)-N-pentan-2-ylbenzamide
CID 43156329
3-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61240501
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
3-(aminomethyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 119044888

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide?
The IUPAC name of 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide (CID 154988393) is 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide is C=NC(=O)[C@H](CCC)NC(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide?
The InChIKey is WXLJYSLTVVGTIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-5-12(14(19)16-2)17-13(18)11-7-4-6-10(8-11)9-15/h4,6-8,12H,2-3,5,9,15H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide?
3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide has a molecular weight of 261.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 154988393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).