2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide

C18H22IN3 — CID 111071201

IUPAC2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccc3c(c2)CCC3)c1.I
InChIInChI=1S/C18H21N3.HI/c1-13-4-2-7-17(10-13)21-18(19)20-12-14-8-9-15-5-3-6-16(15)11-14;/h2,4,7-11H,3,5-6,12H2,1H3,(H3,19,20,21);1H
InChIKeyXQKBWRHOVHCRIB-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.03
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111071201) has the molecular formula C18H22IN3 and a molecular weight of 407.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111071201
Molecular FormulaC18H22IN3
Molecular Weight407.30 g/mol
Exact Mass407.09
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/Cc2ccc3c(c2)CCC3)c1.I
InChIInChI=1S/C18H21N3.HI/c1-13-4-2-7-17(10-13)21-18(19)20-12-14-8-9-15-5-3-6-16(15)11-14;/h2,4,7-11H,3,5-6,12H2,1H3,(H3,19,20,21);1H
InChIKeyXQKBWRHOVHCRIB-UHFFFAOYSA-N
XLogP4.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide (CID 111071201) is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/Cc2ccc3c(c2)CCC3)c1.I.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is XQKBWRHOVHCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3.HI/c1-13-4-2-7-17(10-13)21-18(19)20-12-14-8-9-15-5-3-6-16(15)11-14;/h2,4,7-11H,3,5-6,12H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 4.03, 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-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111071201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).