2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol

C19H32N2O3 — CID 10830706

IUPAC2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
SMILESCCCCCCC/C(=N\O)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H32N2O3/c1-2-3-4-5-6-7-18(21-24)17-10-8-16(9-11-17)12-13-19(20,14-22)15-23/h8-11,22-24H,2-7,12-15,20H2,1H3/b21-18+
InChIKeyCGDNGCWPOZEQHV-DYTRJAOYSA-N
MW336.48 g/mol
LogP2.84
Rot. Bonds12

About 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 10830706) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
PubChem CID10830706
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
SMILESCCCCCCC/C(=N\O)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C19H32N2O3/c1-2-3-4-5-6-7-18(21-24)17-10-8-16(9-11-17)12-13-19(20,14-22)15-23/h8-11,22-24H,2-7,12-15,20H2,1H3/b21-18+
InChIKeyCGDNGCWPOZEQHV-DYTRJAOYSA-N
XLogP2.84
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol (CID 10830706) is 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol is CCCCCCC/C(=N\O)c1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is CGDNGCWPOZEQHV-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-2-3-4-5-6-7-18(21-24)17-10-8-16(9-11-17)12-13-19(20,14-22)15-23/h8-11,22-24H,2-7,12-15,20H2,1H3/b21-18+.
What are the key properties of 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 336.48 g/mol, XLogP of 2.84, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[(E)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 10830706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).