N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide

C11H20N2O — CID 122577624

IUPACN-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide
SMILESC=CC(=C)NCCCNC(=O)C(C)C
InChIInChI=1S/C11H20N2O/c1-5-10(4)12-7-6-8-13-11(14)9(2)3/h5,9,12H,1,4,6-8H2,2-3H3,(H,13,14)
InChIKeyJSWDIKVTLXEKAE-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.44
Rot. Bonds7

About N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide

N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide (PubChem CID 122577624) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide
PubChem CID122577624
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC NameN-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide
SMILESC=CC(=C)NCCCNC(=O)C(C)C
InChIInChI=1S/C11H20N2O/c1-5-10(4)12-7-6-8-13-11(14)9(2)3/h5,9,12H,1,4,6-8H2,2-3H3,(H,13,14)
InChIKeyJSWDIKVTLXEKAE-UHFFFAOYSA-N
XLogP1.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide?
The IUPAC name of N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide (CID 122577624) is N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide is C=CC(=C)NCCCNC(=O)C(C)C.
What is the InChIKey of N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide?
The InChIKey is JSWDIKVTLXEKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-10(4)12-7-6-8-13-11(14)9(2)3/h5,9,12H,1,4,6-8H2,2-3H3,(H,13,14).
What are the key properties of N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide?
N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide has a molecular weight of 196.29 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(buta-1,3-dien-2-ylamino)propyl]-2-methylpropanamide is sourced from PubChem (CID 122577624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).