1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

C18H31N3O — CID 111096635

IUPAC1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1cccc(COC(C)(C)C)c1
InChIInChI=1S/C18H31N3O/c1-14(2)9-10-20-17(19)21-12-15-7-6-8-16(11-15)13-22-18(3,4)5/h6-8,11,14H,9-10,12-13H2,1-5H3,(H3,19,20,21)
InChIKeyZEAQFVNWFVGYCP-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.45
Rot. Bonds7

About 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine

1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (PubChem CID 111096635) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
PubChem CID111096635
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1cccc(COC(C)(C)C)c1
InChIInChI=1S/C18H31N3O/c1-14(2)9-10-20-17(19)21-12-15-7-6-8-16(11-15)13-22-18(3,4)5/h6-8,11,14H,9-10,12-13H2,1-5H3,(H3,19,20,21)
InChIKeyZEAQFVNWFVGYCP-UHFFFAOYSA-N
XLogP3.45
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.45
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-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808625
1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096661
1-(3-methylbutyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111050442
1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
N-[3-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046737
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine (CID 111096635) is 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is CC(C)CCN/C(N)=N/Cc1cccc(COC(C)(C)C)c1.
What is the InChIKey of 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
The InChIKey is ZEAQFVNWFVGYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-14(2)9-10-20-17(19)21-12-15-7-6-8-16(11-15)13-22-18(3,4)5/h6-8,11,14H,9-10,12-13H2,1-5H3,(H3,19,20,21).
What are the key properties of 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine?
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111096635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).