4-[(pent-3-ynylamino)methyl]benzamide

C13H16N2O — CID 116642949

IUPAC4-[(pent-3-ynylamino)methyl]benzamide
SMILESCC#CCCNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-9-15-10-11-5-7-12(8-6-11)13(14)16/h5-8,15H,4,9-10H2,1H3,(H2,14,16)
InChIKeySIVXLJGENAJIBM-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.29
Rot. Bonds5

About 4-[(pent-3-ynylamino)methyl]benzamide

4-[(pent-3-ynylamino)methyl]benzamide (PubChem CID 116642949) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[(pent-3-ynylamino)methyl]benzamide.

Molecular Properties

Compound Name4-[(pent-3-ynylamino)methyl]benzamide
PubChem CID116642949
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-[(pent-3-ynylamino)methyl]benzamide
SMILESCC#CCCNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-4-9-15-10-11-5-7-12(8-6-11)13(14)16/h5-8,15H,4,9-10H2,1H3,(H2,14,16)
InChIKeySIVXLJGENAJIBM-UHFFFAOYSA-N
XLogP1.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

4-[[(3-amino-3-oxopropyl)amino]methyl]benzamide
CID 43420714
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
4-[[2-[ethyl(propyl)amino]ethylamino]methyl]benzamide
CID 103720708
N-(pyridin-4-ylmethyl)pent-3-yn-1-amine
CID 104806169
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzamide
CID 113409672
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
4-[[2-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 43232715
4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzamide
CID 60658050
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
(4-carbamoylphenyl)methylcarbamic acid
CID 91190690

Frequently Asked Questions

What is the IUPAC name of 4-[(pent-3-ynylamino)methyl]benzamide?
The IUPAC name of 4-[(pent-3-ynylamino)methyl]benzamide (CID 116642949) is 4-[(pent-3-ynylamino)methyl]benzamide.
What is the SMILES notation for 4-[(pent-3-ynylamino)methyl]benzamide?
The canonical SMILES for 4-[(pent-3-ynylamino)methyl]benzamide is CC#CCCNCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(pent-3-ynylamino)methyl]benzamide?
The InChIKey is SIVXLJGENAJIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-4-9-15-10-11-5-7-12(8-6-11)13(14)16/h5-8,15H,4,9-10H2,1H3,(H2,14,16).
What are the key properties of 4-[(pent-3-ynylamino)methyl]benzamide?
4-[(pent-3-ynylamino)methyl]benzamide has a molecular weight of 216.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pent-3-ynylamino)methyl]benzamide is sourced from PubChem (CID 116642949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).