1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol

C15H22N4O — CID 145272181

IUPAC1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol
SMILESC=C/C=C(\N=C)c1ccc(CN(N)CC(O)CN)cc1
InChIInChI=1S/C15H22N4O/c1-3-4-15(18-2)13-7-5-12(6-8-13)10-19(17)11-14(20)9-16/h3-8,14,20H,1-2,9-11,16-17H2/b15-4-
InChIKeyFZDDTEBGASAKPQ-TVPGTPATSA-N
MW274.37 g/mol
LogP0.91
Rot. Bonds8

About 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol

1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol (PubChem CID 145272181) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol
PubChem CID145272181
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol
SMILESC=C/C=C(\N=C)c1ccc(CN(N)CC(O)CN)cc1
InChIInChI=1S/C15H22N4O/c1-3-4-15(18-2)13-7-5-12(6-8-13)10-19(17)11-14(20)9-16/h3-8,14,20H,1-2,9-11,16-17H2/b15-4-
InChIKeyFZDDTEBGASAKPQ-TVPGTPATSA-N
XLogP0.91
TPSA87.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol?
The IUPAC name of 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol (CID 145272181) is 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol?
The canonical SMILES for 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol is C=C/C=C(\N=C)c1ccc(CN(N)CC(O)CN)cc1.
What is the InChIKey of 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol?
The InChIKey is FZDDTEBGASAKPQ-TVPGTPATSA-N. The full InChI is InChI=1S/C15H22N4O/c1-3-4-15(18-2)13-7-5-12(6-8-13)10-19(17)11-14(20)9-16/h3-8,14,20H,1-2,9-11,16-17H2/b15-4-.
What are the key properties of 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol?
1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol has a molecular weight of 274.37 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[amino-[[4-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenyl]methyl]amino]propan-2-ol is sourced from PubChem (CID 145272181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).