2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide

C9H14N2O — CID 155283352

IUPAC2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
SMILESNC(=O)C(N)CC1=CCCC=C1
InChIInChI=1S/C9H14N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H2,11,12)
InChIKeyTWMFYRJKUSFAPJ-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.47
Rot. Bonds3

About 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide

2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide (PubChem CID 155283352) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide.

Molecular Properties

Compound Name2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
PubChem CID155283352
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
SMILESNC(=O)C(N)CC1=CCCC=C1
InChIInChI=1S/C9H14N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H2,11,12)
InChIKeyTWMFYRJKUSFAPJ-UHFFFAOYSA-N
XLogP0.47
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide?
The IUPAC name of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide (CID 155283352) is 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide.
What is the SMILES notation for 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide?
The canonical SMILES for 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide is NC(=O)C(N)CC1=CCCC=C1.
What is the InChIKey of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide?
The InChIKey is TWMFYRJKUSFAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H2,11,12).
What are the key properties of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide?
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide has a molecular weight of 166.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide is sourced from PubChem (CID 155283352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).