2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

C21H28N4 — CID 111720763

IUPAC2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESCN(C)Cc1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C21H28N4/c1-25(2)15-17-12-10-16(11-13-17)14-23-21(22)24-20-9-5-7-18-6-3-4-8-19(18)20/h5,7,9-13H,3-4,6,8,14-15H2,1-2H3,(H3,22,23,24)
InChIKeyZINPHLBCWJYXID-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.55
Rot. Bonds5

About 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (PubChem CID 111720763) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
PubChem CID111720763
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
SMILESCN(C)Cc1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1
InChIInChI=1S/C21H28N4/c1-25(2)15-17-12-10-16(11-13-17)14-23-21(22)24-20-9-5-7-18-6-3-4-8-19(18)20/h5,7,9-13H,3-4,6,8,14-15H2,1-2H3,(H3,22,23,24)
InChIKeyZINPHLBCWJYXID-UHFFFAOYSA-N
XLogP3.55
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.55
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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Related Compounds

2-[[4-(dimethylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721522
2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
2-[3-(dimethylamino)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720610
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
3-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111721263
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 119142283
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine (CID 111720763) is 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is CN(C)Cc1ccc(C/N=C(\N)Nc2cccc3c2CCCC3)cc1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
The InChIKey is ZINPHLBCWJYXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-25(2)15-17-12-10-16(11-13-17)14-23-21(22)24-20-9-5-7-18-6-3-4-8-19(18)20/h5,7,9-13H,3-4,6,8,14-15H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine?
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine has a molecular weight of 336.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine is sourced from PubChem (CID 111720763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).