4-amino-N-(3-cyanopropyl)-3-methylbutanamide

C9H17N3O — CID 81080393

IUPAC4-amino-N-(3-cyanopropyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)NCCCC#N
InChIInChI=1S/C9H17N3O/c1-8(7-11)6-9(13)12-5-3-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyBUPSENSZCPHAQG-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.39
Rot. Bonds6

About 4-amino-N-(3-cyanopropyl)-3-methylbutanamide

4-amino-N-(3-cyanopropyl)-3-methylbutanamide (PubChem CID 81080393) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-amino-N-(3-cyanopropyl)-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(3-cyanopropyl)-3-methylbutanamide
PubChem CID81080393
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-amino-N-(3-cyanopropyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)NCCCC#N
InChIInChI=1S/C9H17N3O/c1-8(7-11)6-9(13)12-5-3-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyBUPSENSZCPHAQG-UHFFFAOYSA-N
XLogP0.39
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.39
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

5-amino-N-(3-cyanopropyl)-4-methylpentanamide
CID 82010988
N-(3-cyanopropyl)-3,5,5-trimethylhexanamide
CID 62666428
2-amino-N-(3-cyanopropyl)acetamide
CID 62666255
N-(3-cyanopropyl)-3,4,4-trimethylpentanamide
CID 63832913
4-amino-N-[4-(dimethylamino)butyl]-3-methylbutanamide
CID 81086781
4-amino-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 81086754
4-amino-N-(3-butoxypropyl)-3-methylbutanamide
CID 115737913
2-amino-N-(3-cyanopropyl)propanamide
CID 62666254
4-amino-3-methyl-N-prop-2-ynylbutanamide
CID 81070639
methyl 3-[(4-amino-3-methylbutanoyl)amino]propanoate
CID 81087612
4-amino-3-methyl-N-(2-methylsulfinylethyl)butanamide
CID 115739206
3-cyanopropylurea
CID 62667023

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-cyanopropyl)-3-methylbutanamide?
The IUPAC name of 4-amino-N-(3-cyanopropyl)-3-methylbutanamide (CID 81080393) is 4-amino-N-(3-cyanopropyl)-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-(3-cyanopropyl)-3-methylbutanamide?
The canonical SMILES for 4-amino-N-(3-cyanopropyl)-3-methylbutanamide is CC(CN)CC(=O)NCCCC#N.
What is the InChIKey of 4-amino-N-(3-cyanopropyl)-3-methylbutanamide?
The InChIKey is BUPSENSZCPHAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-8(7-11)6-9(13)12-5-3-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-N-(3-cyanopropyl)-3-methylbutanamide?
4-amino-N-(3-cyanopropyl)-3-methylbutanamide has a molecular weight of 183.25 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-cyanopropyl)-3-methylbutanamide is sourced from PubChem (CID 81080393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).