N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide

C9H13BrN4O — CID 144561736

IUPACN,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide
SMILESCOc1ccc(CN(N)/C(Br)=N\N)cc1
InChIInChI=1S/C9H13BrN4O/c1-15-8-4-2-7(3-5-8)6-14(12)9(10)13-11/h2-5H,6,11-12H2,1H3/b13-9-
InChIKeyGPWBPZDTRDMFHD-LCYFTJDESA-N
MW273.13 g/mol
LogP1.00
Rot. Bonds3

About N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide

N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide (PubChem CID 144561736) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide.

Molecular Properties

Compound NameN,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide
PubChem CID144561736
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC NameN,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide
SMILESCOc1ccc(CN(N)/C(Br)=N\N)cc1
InChIInChI=1S/C9H13BrN4O/c1-15-8-4-2-7(3-5-8)6-14(12)9(10)13-11/h2-5H,6,11-12H2,1H3/b13-9-
InChIKeyGPWBPZDTRDMFHD-LCYFTJDESA-N
XLogP1.00
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide?
The IUPAC name of N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide (CID 144561736) is N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide.
What is the SMILES notation for N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide?
The canonical SMILES for N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide is COc1ccc(CN(N)/C(Br)=N\N)cc1.
What is the InChIKey of N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide?
The InChIKey is GPWBPZDTRDMFHD-LCYFTJDESA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-15-8-4-2-7(3-5-8)6-14(12)9(10)13-11/h2-5H,6,11-12H2,1H3/b13-9-.
What are the key properties of N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide?
N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide has a molecular weight of 273.13 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[(4-methoxyphenyl)methyl]carbamimidoyl bromide is sourced from PubChem (CID 144561736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).