4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol

C20H33N3O — CID 175269549

IUPAC4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol
SMILESCCC(C)c1cc(/C=N/C(C)C)c(O)c(CC2(N)CCCC2N)c1
InChIInChI=1S/C20H33N3O/c1-5-14(4)15-9-16(11-20(22)8-6-7-18(20)21)19(24)17(10-15)12-23-13(2)3/h9-10,12-14,18,24H,5-8,11,21-22H2,1-4H3/b23-12+
InChIKeyWGDJKGOUAIYFSL-FSJBWODESA-N
MW331.50 g/mol
LogP3.48
Rot. Bonds6

About 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol

4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol (PubChem CID 175269549) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol.

Molecular Properties

Compound Name4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol
PubChem CID175269549
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol
SMILESCCC(C)c1cc(/C=N/C(C)C)c(O)c(CC2(N)CCCC2N)c1
InChIInChI=1S/C20H33N3O/c1-5-14(4)15-9-16(11-20(22)8-6-7-18(20)21)19(24)17(10-15)12-23-13(2)3/h9-10,12-14,18,24H,5-8,11,21-22H2,1-4H3/b23-12+
InChIKeyWGDJKGOUAIYFSL-FSJBWODESA-N
XLogP3.48
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol?
The IUPAC name of 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol (CID 175269549) is 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol.
What is the SMILES notation for 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol?
The canonical SMILES for 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol is CCC(C)c1cc(/C=N/C(C)C)c(O)c(CC2(N)CCCC2N)c1.
What is the InChIKey of 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol?
The InChIKey is WGDJKGOUAIYFSL-FSJBWODESA-N. The full InChI is InChI=1S/C20H33N3O/c1-5-14(4)15-9-16(11-20(22)8-6-7-18(20)21)19(24)17(10-15)12-23-13(2)3/h9-10,12-14,18,24H,5-8,11,21-22H2,1-4H3/b23-12+.
What are the key properties of 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol?
4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol has a molecular weight of 331.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-[(1,2-diaminocyclopentyl)methyl]-6-(propan-2-yliminomethyl)phenol is sourced from PubChem (CID 175269549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).