3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine

C14H31N2O4P — CID 145423626

IUPAC3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine
SMILESC/C=C\C.C=CC=C.CC(=O)NCCCP(=O)(O)O.CN
InChIInChI=1S/C5H12NO4P.C4H8.C4H6.CH5N/c1-5(7)6-3-2-4-11(8,9)10;2*1-3-4-2;1-2/h2-4H2,1H3,(H,6,7)(H2,8,9,10);3-4H,1-2H3;3-4H,1-2H2;2H2,1H3/b;4-3-;;
InChIKeyMGOJLEHZFVSFSJ-MECAPONASA-N
MW322.39 g/mol
LogP2.21
Rot. Bonds5

About 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine

3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine (PubChem CID 145423626) has the molecular formula C14H31N2O4P and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine.

Molecular Properties

Compound Name3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine
PubChem CID145423626
Molecular FormulaC14H31N2O4P
Molecular Weight322.39 g/mol
Exact Mass322.20
IUPAC Name3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine
SMILESC/C=C\C.C=CC=C.CC(=O)NCCCP(=O)(O)O.CN
InChIInChI=1S/C5H12NO4P.C4H8.C4H6.CH5N/c1-5(7)6-3-2-4-11(8,9)10;2*1-3-4-2;1-2/h2-4H2,1H3,(H,6,7)(H2,8,9,10);3-4H,1-2H3;3-4H,1-2H2;2H2,1H3/b;4-3-;;
InChIKeyMGOJLEHZFVSFSJ-MECAPONASA-N
XLogP2.21
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine?
The IUPAC name of 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine (CID 145423626) is 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine.
What is the SMILES notation for 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine?
The canonical SMILES for 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine is C/C=C\C.C=CC=C.CC(=O)NCCCP(=O)(O)O.CN.
What is the InChIKey of 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine?
The InChIKey is MGOJLEHZFVSFSJ-MECAPONASA-N. The full InChI is InChI=1S/C5H12NO4P.C4H8.C4H6.CH5N/c1-5(7)6-3-2-4-11(8,9)10;2*1-3-4-2;1-2/h2-4H2,1H3,(H,6,7)(H2,8,9,10);3-4H,1-2H3;3-4H,1-2H2;2H2,1H3/b;4-3-;;.
What are the key properties of 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine?
3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine has a molecular weight of 322.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropylphosphonic acid;buta-1,3-diene;(Z)-but-2-ene;methanamine is sourced from PubChem (CID 145423626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).