3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide

C15H17N3O — CID 81476306

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCC#N)cc1C#CCN
InChIInChI=1S/C15H17N3O/c1-12-6-7-14(11-13(12)5-3-8-16)15(19)18(2)10-4-9-17/h6-7,11H,4,8,10,16H2,1-2H3
InChIKeyUFFOTALNBFDKHM-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.29
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide

3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide (PubChem CID 81476306) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
PubChem CID81476306
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)CCC#N)cc1C#CCN
InChIInChI=1S/C15H17N3O/c1-12-6-7-14(11-13(12)5-3-8-16)15(19)18(2)10-4-9-17/h6-7,11H,4,8,10,16H2,1-2H3
InChIKeyUFFOTALNBFDKHM-UHFFFAOYSA-N
XLogP1.29
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
CID 81475776
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
CID 81475889
3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
CID 81459809
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81460123
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide (CID 81476306) is 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)CCC#N)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide?
The InChIKey is UFFOTALNBFDKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-12-6-7-14(11-13(12)5-3-8-16)15(19)18(2)10-4-9-17/h6-7,11H,4,8,10,16H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide has a molecular weight of 255.32 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 81476306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).