1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide

C14H21BrIN3 — CID 111292858

IUPAC1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C14H20BrN3.HI/c1-16-14(17-9-11-3-4-11)18(2)10-12-5-7-13(15)8-6-12;/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17);1H
InChIKeyJLTVSMLITVXRBY-UHFFFAOYSA-N
MW438.15 g/mol
LogP3.48
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 111292858) has the molecular formula C14H21BrIN3 and a molecular weight of 438.15 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID111292858
Molecular FormulaC14H21BrIN3
Molecular Weight438.15 g/mol
Exact Mass437.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C14H20BrN3.HI/c1-16-14(17-9-11-3-4-11)18(2)10-12-5-7-13(15)8-6-12;/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17);1H
InChIKeyJLTVSMLITVXRBY-UHFFFAOYSA-N
XLogP3.48
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.15
LogP ≤ 53.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293128
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111293025
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158046
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111292953
methyl 3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111293403

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide (CID 111292858) is 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCC1CC1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is JLTVSMLITVXRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3.HI/c1-16-14(17-9-11-3-4-11)18(2)10-12-5-7-13(15)8-6-12;/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 438.15 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111292858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).