3,4-dimethyl-N-pent-4-ynylbenzamide

C14H17NO — CID 103708908

IUPAC3,4-dimethyl-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H17NO/c1-4-5-6-9-15-14(16)13-8-7-11(2)12(3)10-13/h1,7-8,10H,5-6,9H2,2-3H3,(H,15,16)
InChIKeyBZMSKJLPLLIIOI-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.45
Rot. Bonds4

About 3,4-dimethyl-N-pent-4-ynylbenzamide

3,4-dimethyl-N-pent-4-ynylbenzamide (PubChem CID 103708908) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3,4-dimethyl-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-pent-4-ynylbenzamide
PubChem CID103708908
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3,4-dimethyl-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C14H17NO/c1-4-5-6-9-15-14(16)13-8-7-11(2)12(3)10-13/h1,7-8,10H,5-6,9H2,2-3H3,(H,15,16)
InChIKeyBZMSKJLPLLIIOI-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
N-hexyl-3,4-dimethylbenzamide
CID 4523484
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
2,4,6-trimethyl-N-pent-4-ynylbenzamide
CID 103867023
2,6-dimethyl-N-pent-4-ynylbenzamide
CID 103714373
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
3-fluoro-N-hex-5-ynyl-4-methoxybenzamide
CID 113256108

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-pent-4-ynylbenzamide?
The IUPAC name of 3,4-dimethyl-N-pent-4-ynylbenzamide (CID 103708908) is 3,4-dimethyl-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3,4-dimethyl-N-pent-4-ynylbenzamide?
The canonical SMILES for 3,4-dimethyl-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3,4-dimethyl-N-pent-4-ynylbenzamide?
The InChIKey is BZMSKJLPLLIIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-5-6-9-15-14(16)13-8-7-11(2)12(3)10-13/h1,7-8,10H,5-6,9H2,2-3H3,(H,15,16).
What are the key properties of 3,4-dimethyl-N-pent-4-ynylbenzamide?
3,4-dimethyl-N-pent-4-ynylbenzamide has a molecular weight of 215.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103708908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).