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

C14H22BrN3 — CID 110965962

IUPAC2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NC(C)(C)C
InChIInChI=1S/C14H22BrN3/c1-5-16-13(18-14(2,3)4)17-10-11-7-6-8-12(15)9-11/h6-9H,5,10H2,1-4H3,(H2,16,17,18)
InChIKeyFUFFYPXSARDJAC-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.30
Rot. Bonds3

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

2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine (PubChem CID 110965962) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
PubChem CID110965962
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(Br)c1)NC(C)(C)C
InChIInChI=1S/C14H22BrN3/c1-5-16-13(18-14(2,3)4)17-10-11-7-6-8-12(15)9-11/h6-9H,5,10H2,1-4H3,(H2,16,17,18)
InChIKeyFUFFYPXSARDJAC-UHFFFAOYSA-N
XLogP3.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
1-tert-butyl-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110965336
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
2-[(3-bromophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192390
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111711983
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
N'-[1-(3-bromophenyl)-2-methylpropan-2-yl]-N-ethylpropanediamide
CID 75500743

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine (CID 110965962) is 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine is CCN/C(=N\Cc1cccc(Br)c1)NC(C)(C)C.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine?
The InChIKey is FUFFYPXSARDJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-5-16-13(18-14(2,3)4)17-10-11-7-6-8-12(15)9-11/h6-9H,5,10H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine?
2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine has a molecular weight of 312.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-tert-butyl-3-ethylguanidine is sourced from PubChem (CID 110965962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).