N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide

C13H17N3O — CID 54880736

IUPACN-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCCC#N)cc1
InChIInChI=1S/C13H17N3O/c1-11-3-5-12(6-4-11)13(17)16-10-9-15-8-2-7-14/h3-6,15H,2,8-10H2,1H3,(H,16,17)
InChIKeyNHDUYXHIQPTNKU-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.23
Rot. Bonds6

About N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide

N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide (PubChem CID 54880736) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
PubChem CID54880736
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCCC#N)cc1
InChIInChI=1S/C13H17N3O/c1-11-3-5-12(6-4-11)13(17)16-10-9-15-8-2-7-14/h3-6,15H,2,8-10H2,1H3,(H,16,17)
InChIKeyNHDUYXHIQPTNKU-UHFFFAOYSA-N
XLogP1.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanoamino)ethyl]-4-methylbenzamide
CID 62481255
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
N-[2-(1-cyanopropan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880724
methyl 3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 54880678
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-(2-ethylsulfanylethylamino)ethyl]-4-methylbenzamide
CID 104668564
N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
4-methyl-N-[2-(2-propoxyethylamino)ethyl]benzamide
CID 106451707
N-[2-[[2-(3,4-dimethylphenyl)-2-oxoethyl]amino]ethyl]-4-methylbenzamide
CID 170027016
N-[2-(1-cyanobutan-2-ylamino)ethyl]-4-methylbenzamide
CID 54880689

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide (CID 54880736) is N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNCCC#N)cc1.
What is the InChIKey of N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide?
The InChIKey is NHDUYXHIQPTNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-3-5-12(6-4-11)13(17)16-10-9-15-8-2-7-14/h3-6,15H,2,8-10H2,1H3,(H,16,17).
What are the key properties of N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide?
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide has a molecular weight of 231.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 54880736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).