4-(aminomethyl)-N-pent-3-ynylbenzamide

C13H16N2O — CID 116644093

IUPAC4-(aminomethyl)-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-9-15-13(16)12-7-5-11(10-14)6-8-12/h5-8H,4,9-10,14H2,1H3,(H,15,16)
InChIKeyBGPSVJPNBXTJRT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.29
Rot. Bonds4

About 4-(aminomethyl)-N-pent-3-ynylbenzamide

4-(aminomethyl)-N-pent-3-ynylbenzamide (PubChem CID 116644093) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(aminomethyl)-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-pent-3-ynylbenzamide
PubChem CID116644093
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(aminomethyl)-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-9-15-13(16)12-7-5-11(10-14)6-8-12/h5-8H,4,9-10,14H2,1H3,(H,15,16)
InChIKeyBGPSVJPNBXTJRT-UHFFFAOYSA-N
XLogP1.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
3-amino-4-fluoro-N-pent-3-ynylbenzamide
CID 116642578
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
4-(aminomethyl)-N-(2-oxopropyl)benzamide
CID 23579223
2-(4-methylphenyl)-N-pent-3-ynylacetamide
CID 115977176
3-amino-2-hydroxy-N-pent-3-ynylbenzamide
CID 116642602
4-(aminomethyl)-N-[3-(2,2-dimethylpropanoylamino)propyl]benzamide
CID 82097324
3-(dimethylamino)-N-pent-3-ynylbenzamide
CID 115977332
3,4-diethoxy-N-pent-3-ynylbenzamide
CID 115977163
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-pent-3-ynylbenzamide?
The IUPAC name of 4-(aminomethyl)-N-pent-3-ynylbenzamide (CID 116644093) is 4-(aminomethyl)-N-pent-3-ynylbenzamide.
What is the SMILES notation for 4-(aminomethyl)-N-pent-3-ynylbenzamide?
The canonical SMILES for 4-(aminomethyl)-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-pent-3-ynylbenzamide?
The InChIKey is BGPSVJPNBXTJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-4-9-15-13(16)12-7-5-11(10-14)6-8-12/h5-8H,4,9-10,14H2,1H3,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-pent-3-ynylbenzamide?
4-(aminomethyl)-N-pent-3-ynylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-pent-3-ynylbenzamide is sourced from PubChem (CID 116644093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).