2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide

C13H23IN4 — CID 111088147

IUPAC2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCCNc1ccccc1.I
InChIInChI=1S/C13H22N4.HI/c1-11(2)17-13(14)16-10-6-9-15-12-7-4-3-5-8-12;/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H3,14,16,17);1H
InChIKeyNGPQALVTYZLNPM-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.42
Rot. Bonds6

About 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide

2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111088147) has the molecular formula C13H23IN4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
PubChem CID111088147
Molecular FormulaC13H23IN4
Molecular Weight362.26 g/mol
Exact Mass362.10
IUPAC Name2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCCNc1ccccc1.I
InChIInChI=1S/C13H22N4.HI/c1-11(2)17-13(14)16-10-6-9-15-12-7-4-3-5-8-12;/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H3,14,16,17);1H
InChIKeyNGPQALVTYZLNPM-UHFFFAOYSA-N
XLogP2.42
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3-anilinopropyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111127393
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
3-[[amino(anilino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913325
2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
CID 111722085
2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
2-[3-(2-fluoro-N-methylanilino)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111077598
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
2-(2-methyl-2-phenylpropyl)-1-propan-2-ylguanidine
CID 62363532
2-(5-methylhexyl)-1-phenylguanidine;hydroiodide
CID 111456334
2-(3-anilinopropyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721533
2-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912022

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide (CID 111088147) is 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/CCCNc1ccccc1.I.
What is the InChIKey of 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is NGPQALVTYZLNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4.HI/c1-11(2)17-13(14)16-10-6-9-15-12-7-4-3-5-8-12;/h3-5,7-8,11,15H,6,9-10H2,1-2H3,(H3,14,16,17);1H.
What are the key properties of 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide?
2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 362.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111088147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).