N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol

C15H25N3O4 — CID 167508791

IUPACN-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol
SMILESCO.COC(CO)CCN(C)c1ccccc1/C(N)=N/C=O
InChIInChI=1S/C14H21N3O3.CH4O/c1-17(8-7-11(9-18)20-2)13-6-4-3-5-12(13)14(15)16-10-19;1-2/h3-6,10-11,18H,7-9H2,1-2H3,(H2,15,16,19);2H,1H3
InChIKeyUNBYSRSXSWJATF-UHFFFAOYSA-N
MW311.38 g/mol
LogP-0.01
Rot. Bonds8

About N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol

N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol (PubChem CID 167508791) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol.

Molecular Properties

Compound NameN-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol
PubChem CID167508791
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC NameN-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol
SMILESCO.COC(CO)CCN(C)c1ccccc1/C(N)=N/C=O
InChIInChI=1S/C14H21N3O3.CH4O/c1-17(8-7-11(9-18)20-2)13-6-4-3-5-12(13)14(15)16-10-19;1-2/h3-6,10-11,18H,7-9H2,1-2H3,(H2,15,16,19);2H,1H3
InChIKeyUNBYSRSXSWJATF-UHFFFAOYSA-N
XLogP-0.01
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol?
The IUPAC name of N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol (CID 167508791) is N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol.
What is the SMILES notation for N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol?
The canonical SMILES for N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol is CO.COC(CO)CCN(C)c1ccccc1/C(N)=N/C=O.
What is the InChIKey of N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol?
The InChIKey is UNBYSRSXSWJATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.CH4O/c1-17(8-7-11(9-18)20-2)13-6-4-3-5-12(13)14(15)16-10-19;1-2/h3-6,10-11,18H,7-9H2,1-2H3,(H2,15,16,19);2H,1H3.
What are the key properties of N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol?
N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol has a molecular weight of 311.38 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-[(4-hydroxy-3-methoxybutyl)-methylamino]phenyl]methylidene]formamide;methanol is sourced from PubChem (CID 167508791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).