2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide

C13H19N3O2 — CID 61259896

IUPAC2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide
SMILESCc1ccccc1C(C)NC(=O)C(N)CC(N)=O
InChIInChI=1S/C13H19N3O2/c1-8-5-3-4-6-10(8)9(2)16-13(18)11(14)7-12(15)17/h3-6,9,11H,7,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeySPQVZHFPKJPYNB-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.37
Rot. Bonds5

About 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide

2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide (PubChem CID 61259896) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide
PubChem CID61259896
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide
SMILESCc1ccccc1C(C)NC(=O)C(N)CC(N)=O
InChIInChI=1S/C13H19N3O2/c1-8-5-3-4-6-10(8)9(2)16-13(18)11(14)7-12(15)17/h3-6,9,11H,7,14H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeySPQVZHFPKJPYNB-UHFFFAOYSA-N
XLogP0.37
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]butanediamide
CID 81380522
2-amino-N-[1-(2,4-dimethylphenyl)ethyl]butanediamide
CID 54862017
2-amino-N-[1-(2-methoxyphenyl)ethyl]butanediamide;hydrochloride
CID 119955956
2-amino-3-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide;hydrochloride
CID 120983404
2-amino-4-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]butanamide
CID 81380450
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
2-(aminomethyl)-4,4-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]pentanamide
CID 107472507
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603
2-amino-3-[1-(2-methylphenyl)ethylamino]propanamide
CID 103246227
3-amino-N-[(1R)-1-(2-methylphenyl)ethyl]-2-phenylpropanamide
CID 81363517
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide?
The IUPAC name of 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide (CID 61259896) is 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide.
What is the SMILES notation for 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide?
The canonical SMILES for 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide is Cc1ccccc1C(C)NC(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide?
The InChIKey is SPQVZHFPKJPYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-5-3-4-6-10(8)9(2)16-13(18)11(14)7-12(15)17/h3-6,9,11H,7,14H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide?
2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide has a molecular weight of 249.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide is sourced from PubChem (CID 61259896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).