2-[(3-bromophenyl)methyl]-1,1-diethylguanidine

C12H18BrN3 — CID 111044516

IUPAC2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3/c1-3-16(4-2)12(14)15-9-10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15)
InChIKeySGXIXCMFLHCDHD-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.61
Rot. Bonds4

About 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine

2-[(3-bromophenyl)methyl]-1,1-diethylguanidine (PubChem CID 111044516) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
PubChem CID111044516
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3/c1-3-16(4-2)12(14)15-9-10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15)
InChIKeySGXIXCMFLHCDHD-UHFFFAOYSA-N
XLogP2.61
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

N'-[(3-bromophenyl)methyl]propanimidamide
CID 63177432
1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054014
1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
CID 111069350
2-[(3-bromophenyl)methyl]-1-(diaminomethylidene)guanidine
CID 23637934
1-[(3-bromophenyl)methyl]-2-ethyl-1-methylguanidine
CID 62362557
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
2-(3-bromophenyl)-N'-methylethanimidamide
CID 63181979
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111045461
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine (CID 111044516) is 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine?
The InChIKey is SGXIXCMFLHCDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-3-16(4-2)12(14)15-9-10-6-5-7-11(13)8-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15).
What are the key properties of 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine?
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine has a molecular weight of 284.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,1-diethylguanidine is sourced from PubChem (CID 111044516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).