2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine

C18H21N3O — CID 143950514

IUPAC2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine
SMILESC/N=C(\N)Nc1cccc(OC2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C18H21N3O/c1-12-10-13-6-3-4-9-16(13)17(12)22-15-8-5-7-14(11-15)21-18(19)20-2/h3-9,11-12,17H,10H2,1-2H3,(H3,19,20,21)/t12-,17?/m1/s1
InChIKeyRQEAUAJMUMNSOB-MTATWXBHSA-N
MW295.39 g/mol
LogP3.36
Rot. Bonds3

About 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine

2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine (PubChem CID 143950514) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine
PubChem CID143950514
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine
SMILESC/N=C(\N)Nc1cccc(OC2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C18H21N3O/c1-12-10-13-6-3-4-9-16(13)17(12)22-15-8-5-7-14(11-15)21-18(19)20-2/h3-9,11-12,17H,10H2,1-2H3,(H3,19,20,21)/t12-,17?/m1/s1
InChIKeyRQEAUAJMUMNSOB-MTATWXBHSA-N
XLogP3.36
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine?
The IUPAC name of 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine (CID 143950514) is 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine is C/N=C(\N)Nc1cccc(OC2c3ccccc3C[C@H]2C)c1.
What is the InChIKey of 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine?
The InChIKey is RQEAUAJMUMNSOB-MTATWXBHSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-10-13-6-3-4-9-16(13)17(12)22-15-8-5-7-14(11-15)21-18(19)20-2/h3-9,11-12,17H,10H2,1-2H3,(H3,19,20,21)/t12-,17?/m1/s1.
What are the key properties of 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine?
2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine has a molecular weight of 295.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[[(2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]guanidine is sourced from PubChem (CID 143950514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).