1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine

C17H30N4 — CID 110964317

IUPAC1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
SMILESCCN(C)Cc1cccc(CN/C(=N/C)NC(C)(C)C)c1
InChIInChI=1S/C17H30N4/c1-7-21(6)13-15-10-8-9-14(11-15)12-19-16(18-5)20-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20)
InChIKeyQVHOEQRQXBQMEZ-UHFFFAOYSA-N
MW290.46 g/mol
LogP2.60
Rot. Bonds5

About 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine

1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 110964317) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
PubChem CID110964317
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC Name1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
SMILESCCN(C)Cc1cccc(CN/C(=N/C)NC(C)(C)C)c1
InChIInChI=1S/C17H30N4/c1-7-21(6)13-15-10-8-9-14(11-15)12-19-16(18-5)20-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20)
InChIKeyQVHOEQRQXBQMEZ-UHFFFAOYSA-N
XLogP2.60
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 52.60
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

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
1-tert-butyl-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 110967336
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847343
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264406
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62418750
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954631
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-[(2-ethoxyphenyl)methyl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111881334
1-tert-butyl-3-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965334
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933134

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine (CID 110964317) is 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine is CCN(C)Cc1cccc(CN/C(=N/C)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is QVHOEQRQXBQMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-7-21(6)13-15-10-8-9-14(11-15)12-19-16(18-5)20-17(2,3)4/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine?
1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 290.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110964317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).