1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride

C14H24ClN3O — CID 13291

IUPAC1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride
SMILESCC(C)/N=C(/NOCc1ccccc1)NC(C)C.Cl
InChIInChI=1S/C14H23N3O.ClH/c1-11(2)15-14(16-12(3)4)17-18-10-13-8-6-5-7-9-13;/h5-9,11-12H,10H2,1-4H3,(H2,15,16,17);1H
InChIKeySQWVAGNZXNFVHS-UHFFFAOYSA-N
MW285.82 g/mol
LogP2.89
Rot. Bonds5

About 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride

1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride (PubChem CID 13291) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride
PubChem CID13291
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC Name1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride
SMILESCC(C)/N=C(/NOCc1ccccc1)NC(C)C.Cl
InChIInChI=1S/C14H23N3O.ClH/c1-11(2)15-14(16-12(3)4)17-18-10-13-8-6-5-7-9-13;/h5-9,11-12H,10H2,1-4H3,(H2,15,16,17);1H
InChIKeySQWVAGNZXNFVHS-UHFFFAOYSA-N
XLogP2.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 52.89
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride?
The IUPAC name of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride (CID 13291) is 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride?
The canonical SMILES for 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride is CC(C)/N=C(/NOCc1ccccc1)NC(C)C.Cl.
What is the InChIKey of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride?
The InChIKey is SQWVAGNZXNFVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.ClH/c1-11(2)15-14(16-12(3)4)17-18-10-13-8-6-5-7-9-13;/h5-9,11-12H,10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride?
1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride has a molecular weight of 285.82 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-2,3-di(propan-2-yl)guanidine;hydrochloride is sourced from PubChem (CID 13291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).