2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine

C12H18BrN5 — CID 24839256

IUPAC2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/Cc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C12H18BrN5/c1-8(2)18(11(14)15)12(16)17-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H3,14,15)(H2,16,17)
InChIKeyCORIHGKNQWWYQZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.87
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine

2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine (PubChem CID 24839256) has the molecular formula C12H18BrN5 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine
PubChem CID24839256
Molecular FormulaC12H18BrN5
Molecular Weight312.21 g/mol
Exact Mass311.07
IUPAC Name2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine
SMILES[H]/N=C(\N)N(/C(N)=N/Cc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C12H18BrN5/c1-8(2)18(11(14)15)12(16)17-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H3,14,15)(H2,16,17)
InChIKeyCORIHGKNQWWYQZ-UHFFFAOYSA-N
XLogP1.87
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.87
H-Bond Donors ≤ 53
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

1-carbamimidoyl-2-[(2-chlorophenyl)methyl]-1-propan-2-ylguanidine
CID 24839276
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-ethylguanidine;hydrochloride
CID 24839273
2-benzyl-1-carbamimidoyl-1-propylguanidine
CID 24839408
1-carbamimidoyl-2-[(3,4-dichlorophenyl)methyl]-1-methylguanidine
CID 24839304
1-carbamimidoyl-2-(4-chlorophenyl)-1-propan-2-ylguanidine
CID 71366976
2-[(4-bromophenyl)methyl]-1-hydroxyguanidine
CID 62481269
2-(4-bromophenyl)ethanimidamide;hydrochloride
CID 21499748
1-carbamimidoyl-2-[(3,4-dichlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839303
2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11971697
1-carbamimidoyl-1-propan-2-yl-2-[(2,4,5-trichlorophenyl)methoxy]guanidine
CID 158542036
(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775212

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine (CID 24839256) is 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine is [H]/N=C(\N)N(/C(N)=N/Cc1ccc(Br)cc1)C(C)C.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine?
The InChIKey is CORIHGKNQWWYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5/c1-8(2)18(11(14)15)12(16)17-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H3,14,15)(H2,16,17).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine?
2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine has a molecular weight of 312.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine is sourced from PubChem (CID 24839256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).