1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine

C17H30N4 — CID 110966760

IUPAC1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NC(C)(C)C
InChIInChI=1S/C17H30N4/c1-7-18-16(20-17(2,3)4)19-12-14-10-8-9-11-15(14)13-21(5)6/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20)
InChIKeyKFLYPIUAKRWSBV-UHFFFAOYSA-N
MW290.46 g/mol
LogP2.60
Rot. Bonds5

About 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine

1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine (PubChem CID 110966760) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
PubChem CID110966760
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC Name1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NC(C)(C)C
InChIInChI=1S/C17H30N4/c1-7-18-16(20-17(2,3)4)19-12-14-10-8-9-11-15(14)13-21(5)6/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20)
InChIKeyKFLYPIUAKRWSBV-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

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611507
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891517
1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110964500
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 110967302
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314303
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856002
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
The IUPAC name of 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine (CID 110966760) is 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1CN(C)C)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
The InChIKey is KFLYPIUAKRWSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-7-18-16(20-17(2,3)4)19-12-14-10-8-9-11-15(14)13-21(5)6/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine?
1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine 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-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine is sourced from PubChem (CID 110966760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).