N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C19H25N3O2 — CID 136559447

IUPACN-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(-n2ccnc2)c(CNC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C19H25N3O2/c1-2-4-18(22-9-8-20-15-22)16(3-1)14-21-17-5-10-24-19(13-17)6-11-23-12-7-19/h1-4,8-9,15,17,21H,5-7,10-14H2
InChIKeyGZVSLKZIBAFHOR-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.69
Rot. Bonds4

About N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 136559447) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID136559447
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1ccc(-n2ccnc2)c(CNC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C19H25N3O2/c1-2-4-18(22-9-8-20-15-22)16(3-1)14-21-17-5-10-24-19(13-17)6-11-23-12-7-19/h1-4,8-9,15,17,21H,5-7,10-14H2
InChIKeyGZVSLKZIBAFHOR-UHFFFAOYSA-N
XLogP2.69
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-imidazol-1-ylphenyl)methyl]cyclopentanamine
CID 129369503
4-(azetidin-1-yl)-N-[(2-imidazol-1-ylphenyl)methyl]-4-methylcyclohexan-1-amine
CID 167842489
N-[(2-fluorophenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 71683332
(4S)-N-(3-imidazol-1-ylpropyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96579257
(4S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96575038
N-[(2-chlorophenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79897702
N-[(3-methyl-2-pyridinyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903039
N-[(2-ethylphenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903292
(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578367
(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-[(3-ethyl-2-pyridinyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 82737815
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 136559447) is N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1ccc(-n2ccnc2)c(CNC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is GZVSLKZIBAFHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-4-18(22-9-8-20-15-22)16(3-1)14-21-17-5-10-24-19(13-17)6-11-23-12-7-19/h1-4,8-9,15,17,21H,5-7,10-14H2.
What are the key properties of N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 327.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-imidazol-1-ylphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 136559447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).