3,4-diamino-N-(2-phenoxyethyl)butanamide

C12H19N3O2 — CID 87732919

IUPAC3,4-diamino-N-(2-phenoxyethyl)butanamide
SMILESNCC(N)CC(=O)NCCOc1ccccc1
InChIInChI=1S/C12H19N3O2/c13-9-10(14)8-12(16)15-6-7-17-11-4-2-1-3-5-11/h1-5,10H,6-9,13-14H2,(H,15,16)
InChIKeyBATIMOIDOWBOPU-UHFFFAOYSA-N
MW237.30 g/mol
LogP-0.14
Rot. Bonds7

About 3,4-diamino-N-(2-phenoxyethyl)butanamide

3,4-diamino-N-(2-phenoxyethyl)butanamide (PubChem CID 87732919) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3,4-diamino-N-(2-phenoxyethyl)butanamide.

Molecular Properties

Compound Name3,4-diamino-N-(2-phenoxyethyl)butanamide
PubChem CID87732919
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3,4-diamino-N-(2-phenoxyethyl)butanamide
SMILESNCC(N)CC(=O)NCCOc1ccccc1
InChIInChI=1S/C12H19N3O2/c13-9-10(14)8-12(16)15-6-7-17-11-4-2-1-3-5-11/h1-5,10H,6-9,13-14H2,(H,15,16)
InChIKeyBATIMOIDOWBOPU-UHFFFAOYSA-N
XLogP-0.14
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-N-(2-phenoxyethyl)propanamide
CID 59654100
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
2-amino-3-methoxy-N-(2-phenoxyethyl)propanamide
CID 81089075
4-hydroxy-N-(2-phenoxyethyl)pentanamide
CID 79191898
[1-amino-3-oxo-3-(2-phenoxyethylamino)propylidene]-hydroxyazanium
CID 2230159
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
4-oxo-4-(2-phenoxyethylamino)butanoate
CID 9156478
3-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]butanamide
CID 108538519
6-amino-N-(3-phenoxypropyl)hexanamide
CID 62074464
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
3-amino-N-[3-(4-methylphenoxy)propyl]-3-phenylpropanamide
CID 119950794
(2S)-4-phenoxybutane-1,2-diamine
CID 131851229

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-(2-phenoxyethyl)butanamide?
The IUPAC name of 3,4-diamino-N-(2-phenoxyethyl)butanamide (CID 87732919) is 3,4-diamino-N-(2-phenoxyethyl)butanamide.
What is the SMILES notation for 3,4-diamino-N-(2-phenoxyethyl)butanamide?
The canonical SMILES for 3,4-diamino-N-(2-phenoxyethyl)butanamide is NCC(N)CC(=O)NCCOc1ccccc1.
What is the InChIKey of 3,4-diamino-N-(2-phenoxyethyl)butanamide?
The InChIKey is BATIMOIDOWBOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c13-9-10(14)8-12(16)15-6-7-17-11-4-2-1-3-5-11/h1-5,10H,6-9,13-14H2,(H,15,16).
What are the key properties of 3,4-diamino-N-(2-phenoxyethyl)butanamide?
3,4-diamino-N-(2-phenoxyethyl)butanamide has a molecular weight of 237.30 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-(2-phenoxyethyl)butanamide is sourced from PubChem (CID 87732919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).