3-amino-3-butylimino-2-methylpropanamide

C8H17N3O — CID 87595154

IUPAC3-amino-3-butylimino-2-methylpropanamide
SMILESCCCC/N=C(\N)C(C)C(N)=O
InChIInChI=1S/C8H17N3O/c1-3-4-5-11-7(9)6(2)8(10)12/h6H,3-5H2,1-2H3,(H2,9,11)(H2,10,12)
InChIKeyNDPIMBOWOMZTND-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.27
Rot. Bonds5

About 3-amino-3-butylimino-2-methylpropanamide

3-amino-3-butylimino-2-methylpropanamide (PubChem CID 87595154) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-amino-3-butylimino-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-3-butylimino-2-methylpropanamide
PubChem CID87595154
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name3-amino-3-butylimino-2-methylpropanamide
SMILESCCCC/N=C(\N)C(C)C(N)=O
InChIInChI=1S/C8H17N3O/c1-3-4-5-11-7(9)6(2)8(10)12/h6H,3-5H2,1-2H3,(H2,9,11)(H2,10,12)
InChIKeyNDPIMBOWOMZTND-UHFFFAOYSA-N
XLogP0.27
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-Amino-3-methyliminopropanamide
CID 15710601
3-Amino-3-ethyliminopropanamide
CID 22056426
2-(N'-propylcarbamimidoyl)butanamide
CID 87476604
3-Amino-3-ethylimino-2-methylpropanamide
CID 87477659
4-Amino-4-butyliminobutanamide
CID 87595156
3-Amino-2-methyl-3-methyliminopropanamide
CID 87596185
3-[(1-amino-2-methylbutylidene)amino]-N,N-dimethylpropanamide
CID 123147049
2-methyl-N'-(3-oxobutyl)butanimidamide
CID 123371036
3-amino-3-[C-(1-iminopropan-2-yl)-N-propan-2-ylcarbonimidoyl]iminopropanamide
CID 123883916
N'-(2-methylpropyl)-3-oxopentanimidamide
CID 137470759
3-Amino-2-methyl-3-propyliminopropanamide
CID 154311434
3-Amino-2-methyl-3-propan-2-yliminopropanamide
CID 154458994

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-butylimino-2-methylpropanamide?
The IUPAC name of 3-amino-3-butylimino-2-methylpropanamide (CID 87595154) is 3-amino-3-butylimino-2-methylpropanamide.
What is the SMILES notation for 3-amino-3-butylimino-2-methylpropanamide?
The canonical SMILES for 3-amino-3-butylimino-2-methylpropanamide is CCCC/N=C(\N)C(C)C(N)=O.
What is the InChIKey of 3-amino-3-butylimino-2-methylpropanamide?
The InChIKey is NDPIMBOWOMZTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-3-4-5-11-7(9)6(2)8(10)12/h6H,3-5H2,1-2H3,(H2,9,11)(H2,10,12).
What are the key properties of 3-amino-3-butylimino-2-methylpropanamide?
3-amino-3-butylimino-2-methylpropanamide has a molecular weight of 171.24 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-butylimino-2-methylpropanamide is sourced from PubChem (CID 87595154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).