tris(1-deuterio-N-phenylmethanimidic acid);propane

C27H37N3O3 — CID 160628250

IUPACtris(1-deuterio-N-phenylmethanimidic acid);propane
SMILESCCC.CCC.[2H]/C(O)=N\c1ccccc1.[2H]/C(O)=N\c1ccccc1.[2H]/C(O)=N\c1ccccc1
InChIInChI=1S/3C7H7NO.2C3H8/c3*9-6-8-7-4-2-1-3-5-7;2*1-3-2/h3*1-6H,(H,8,9);2*3H2,1-2H3/i3*6D;;
InChIKeyRHOXRNNCNCBMPV-LWAYHVEJSA-N
MW454.63 g/mol
LogP8.55
Rot. Bonds3

About tris(1-deuterio-N-phenylmethanimidic acid);propane

tris(1-deuterio-N-phenylmethanimidic acid);propane (PubChem CID 160628250) has the molecular formula C27H37N3O3 and a molecular weight of 454.63 g/mol. Its IUPAC name is tris(1-deuterio-N-phenylmethanimidic acid);propane.

Molecular Properties

Compound Nametris(1-deuterio-N-phenylmethanimidic acid);propane
PubChem CID160628250
Molecular FormulaC27H37N3O3
Molecular Weight454.63 g/mol
Exact Mass454.30
IUPAC Nametris(1-deuterio-N-phenylmethanimidic acid);propane
SMILESCCC.CCC.[2H]/C(O)=N\c1ccccc1.[2H]/C(O)=N\c1ccccc1.[2H]/C(O)=N\c1ccccc1
InChIInChI=1S/3C7H7NO.2C3H8/c3*9-6-8-7-4-2-1-3-5-7;2*1-3-2/h3*1-6H,(H,8,9);2*3H2,1-2H3/i3*6D;;
InChIKeyRHOXRNNCNCBMPV-LWAYHVEJSA-N
XLogP8.55
TPSA97.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenyliminoacetate
CID 7095267
ethane;N-phenylethanimine
CID 91127812
(E)-N-phenylhex-3-en-1-imine
CID 101317627
N-methyl-N'-phenylethane-1,2-diimine
CID 21014566
1-(2-ethylphenyl)-N-phenylmethanimine
CID 23340918
3-methyl-N-phenylbutan-1-imine
CID 14418149
N-phenylpent-3-en-1-imine
CID 91296935
N-methyl-N-[2-[methyl(phenyliminomethyl)amino]ethyl]-N'-phenylmethanimidamide
CID 124927893
2-ethyl-N-phenylpentan-1-imine
CID 175125022
benzene;methanol;naphthalene;propane
CID 159585555
benzene;phenol;propane
CID 157176896
1,1'-biphenyl;methanol;propane
CID 91033003

Frequently Asked Questions

What is the IUPAC name of tris(1-deuterio-N-phenylmethanimidic acid);propane?
The IUPAC name of tris(1-deuterio-N-phenylmethanimidic acid);propane (CID 160628250) is tris(1-deuterio-N-phenylmethanimidic acid);propane.
What is the SMILES notation for tris(1-deuterio-N-phenylmethanimidic acid);propane?
The canonical SMILES for tris(1-deuterio-N-phenylmethanimidic acid);propane is CCC.CCC.[2H]/C(O)=N\c1ccccc1.[2H]/C(O)=N\c1ccccc1.[2H]/C(O)=N\c1ccccc1.
What is the InChIKey of tris(1-deuterio-N-phenylmethanimidic acid);propane?
The InChIKey is RHOXRNNCNCBMPV-LWAYHVEJSA-N. The full InChI is InChI=1S/3C7H7NO.2C3H8/c3*9-6-8-7-4-2-1-3-5-7;2*1-3-2/h3*1-6H,(H,8,9);2*3H2,1-2H3/i3*6D;;.
What are the key properties of tris(1-deuterio-N-phenylmethanimidic acid);propane?
tris(1-deuterio-N-phenylmethanimidic acid);propane has a molecular weight of 454.63 g/mol, XLogP of 8.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-deuterio-N-phenylmethanimidic acid);propane is sourced from PubChem (CID 160628250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).