1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C16H26IN3O — CID 111772003

IUPAC1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1c(O)ccc2c1CCCC2)NC(C)C.I
InChIInChI=1S/C16H25N3O.HI/c1-11(2)19-16(17-3)18-10-14-13-7-5-4-6-12(13)8-9-15(14)20;/h8-9,11,20H,4-7,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyKEEFJMFKBHSAFS-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.96
Rot. Bonds3

About 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111772003) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111772003
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1c(O)ccc2c1CCCC2)NC(C)C.I
InChIInChI=1S/C16H25N3O.HI/c1-11(2)19-16(17-3)18-10-14-13-7-5-4-6-12(13)8-9-15(14)20;/h8-9,11,20H,4-7,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyKEEFJMFKBHSAFS-UHFFFAOYSA-N
XLogP2.96
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772898
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111772958
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111776586
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine;hydroiodide
CID 111776367
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
CID 111774556
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111773899
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
CID 111774762
N-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]but-2-ynamide
CID 146083715
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
4-[(methoxyamino)methyl]-2,3-dihydro-1H-inden-5-ol
CID 117283819
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
2-methyl-1-propan-2-yl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111124896

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111772003) is 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCc1c(O)ccc2c1CCCC2)NC(C)C.I.
What is the InChIKey of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is KEEFJMFKBHSAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-11(2)19-16(17-3)18-10-14-13-7-5-4-6-12(13)8-9-15(14)20;/h8-9,11,20H,4-7,10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111772003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).