2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine

C14H21N3 — CID 111071222

IUPAC2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H21N3/c1-10(2)17-14(15)16-9-11-6-7-12-4-3-5-13(12)8-11/h6-8,10H,3-5,9H2,1-2H3,(H3,15,16,17)
InChIKeyVTQPARPSCWSVOL-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.99
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine (PubChem CID 111071222) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine
PubChem CID111071222
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H21N3/c1-10(2)17-14(15)16-9-11-6-7-12-4-3-5-13(12)8-11/h6-8,10H,3-5,9H2,1-2H3,(H3,15,16,17)
InChIKeyVTQPARPSCWSVOL-UHFFFAOYSA-N
XLogP1.99
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
2-[(4-fluorophenyl)methyl]-1-propan-2-ylguanidine
CID 62363934
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 60645733
4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072119
1-propan-2-yl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045350
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036513
1-(diaminomethylidene)-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)guanidine;hydrochloride
CID 162334537

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine (CID 111071222) is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine is CC(C)N/C(N)=N/Cc1ccc2c(c1)CCC2.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine?
The InChIKey is VTQPARPSCWSVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-10(2)17-14(15)16-9-11-6-7-12-4-3-5-13(12)8-11/h6-8,10H,3-5,9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine?
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine has a molecular weight of 231.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 111071222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).