N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide

C12H15N3O — CID 155330317

IUPACN-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
SMILESCc1cc(C#CN)cc(C(=O)NCCN)c1
InChIInChI=1S/C12H15N3O/c1-9-6-10(2-3-13)8-11(7-9)12(16)15-5-4-14/h6-8H,4-5,13-14H2,1H3,(H,15,16)
InChIKeyJYZLUERSZQWTGC-UHFFFAOYSA-N
MW217.27 g/mol
LogP-0.05
Rot. Bonds3

About N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide

N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide (PubChem CID 155330317) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
PubChem CID155330317
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC NameN-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide
SMILESCc1cc(C#CN)cc(C(=O)NCCN)c1
InChIInChI=1S/C12H15N3O/c1-9-6-10(2-3-13)8-11(7-9)12(16)15-5-4-14/h6-8H,4-5,13-14H2,1H3,(H,15,16)
InChIKeyJYZLUERSZQWTGC-UHFFFAOYSA-N
XLogP-0.05
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate
CID 155726291
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
3-(3-hydroxyprop-1-ynyl)-5-methyl-N-pentylbenzamide
CID 115999826
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]amino]acetate
CID 115999968
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
N-(2-aminoethyl)-3,5-dibromobenzamide
CID 107971787
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
N-(3-amino-3-sulfanylidenepropyl)-3,5-dimethylbenzamide
CID 62667254
N-butyl-3,5-dimethylbenzamide
CID 17190927
3-(3-aminoprop-1-ynyl)-5-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406846
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide?
The IUPAC name of N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide (CID 155330317) is N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide is Cc1cc(C#CN)cc(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide?
The InChIKey is JYZLUERSZQWTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-6-10(2-3-13)8-11(7-9)12(16)15-5-4-14/h6-8H,4-5,13-14H2,1H3,(H,15,16).
What are the key properties of N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide?
N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide has a molecular weight of 217.27 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(2-aminoethynyl)-5-methylbenzamide is sourced from PubChem (CID 155330317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).