4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide

C10H16N2O — CID 142136380

IUPAC4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
SMILESC=C/C=C(\C=C)NC(=O)CCCN
InChIInChI=1S/C10H16N2O/c1-3-6-9(4-2)12-10(13)7-5-8-11/h3-4,6H,1-2,5,7-8,11H2,(H,12,13)/b9-6+
InChIKeyOLMSDPOEADCZNA-RMKNXTFCSA-N
MW180.25 g/mol
LogP1.10
Rot. Bonds6

About 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide

4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide (PubChem CID 142136380) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
PubChem CID142136380
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
SMILESC=C/C=C(\C=C)NC(=O)CCCN
InChIInChI=1S/C10H16N2O/c1-3-6-9(4-2)12-10(13)7-5-8-11/h3-4,6H,1-2,5,7-8,11H2,(H,12,13)/b9-6+
InChIKeyOLMSDPOEADCZNA-RMKNXTFCSA-N
XLogP1.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2,2-dimethylpropanamide
CID 88243226
N-[(1E,3Z)-1-aminohexa-1,3,5-trien-2-yl]-2,2-dimethylpropanamide
CID 89278168
N-penta-1,3-dien-2-ylbutanamide
CID 90879471
N-hexa-1,3,5-trien-3-ylbutanamide
CID 123411971
N-(cyclododecahexaenyl)butanamide
CID 123599796
N-[(2E,4Z)-hexa-2,4-dien-3-yl]butanamide
CID 134550901
3-(ethylamino)-N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 142136374
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]butanamide
CID 142929287
N-ethyl-N-[(2E)-penta-2,4-dien-2-yl]butanamide;prop-2-en-1-amine
CID 142946544
6-amino-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]hexanamide
CID 143096497
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]butanamide
CID 143705055
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]butanamide
CID 143705056

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide?
The IUPAC name of 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide (CID 142136380) is 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide.
What is the SMILES notation for 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide?
The canonical SMILES for 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide is C=C/C=C(\C=C)NC(=O)CCCN.
What is the InChIKey of 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide?
The InChIKey is OLMSDPOEADCZNA-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-6-9(4-2)12-10(13)7-5-8-11/h3-4,6H,1-2,5,7-8,11H2,(H,12,13)/b9-6+.
What are the key properties of 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide?
4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide has a molecular weight of 180.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide is sourced from PubChem (CID 142136380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).