2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

C14H23BrIN3 — CID 111749831

IUPAC2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCC(C)C.I
InChIInChI=1S/C14H22BrN3.HI/c1-4-16-14(17-9-11(2)3)18-10-12-5-7-13(15)8-6-12;/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyGIEIMBVWDUTRDZ-UHFFFAOYSA-N
MW440.17 g/mol
LogP3.78
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111749831) has the molecular formula C14H23BrIN3 and a molecular weight of 440.17 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111749831
Molecular FormulaC14H23BrIN3
Molecular Weight440.17 g/mol
Exact Mass439.01
IUPAC Name2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NCC(C)C.I
InChIInChI=1S/C14H22BrN3.HI/c1-4-16-14(17-9-11(2)3)18-10-12-5-7-13(15)8-6-12;/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyGIEIMBVWDUTRDZ-UHFFFAOYSA-N
XLogP3.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.17
LogP ≤ 53.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-ethyl-3-(2-methylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111966998
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180653
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
1-ethyl-3-(2-ethylbutyl)-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987536
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180382
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111749831) is 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1)NCC(C)C.I.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is GIEIMBVWDUTRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3.HI/c1-4-16-14(17-9-11(2)3)18-10-12-5-7-13(15)8-6-12;/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide?
2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 440.17 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111749831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).