1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine

C10H13BrCl2N4 — CID 114002324

IUPAC1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NN)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H13BrCl2N4/c1-5(2)15-10(17-14)16-7-4-3-6(11)8(12)9(7)13/h3-5H,14H2,1-2H3,(H2,15,16,17)
InChIKeyMETVJOSKCWXVSR-UHFFFAOYSA-N
MW340.05 g/mol
LogP3.40
Rot. Bonds2

About 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine

1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine (PubChem CID 114002324) has the molecular formula C10H13BrCl2N4 and a molecular weight of 340.05 g/mol. Its IUPAC name is 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine
PubChem CID114002324
Molecular FormulaC10H13BrCl2N4
Molecular Weight340.05 g/mol
Exact Mass337.97
IUPAC Name1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\NN)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H13BrCl2N4/c1-5(2)15-10(17-14)16-7-4-3-6(11)8(12)9(7)13/h3-5H,14H2,1-2H3,(H2,15,16,17)
InChIKeyMETVJOSKCWXVSR-UHFFFAOYSA-N
XLogP3.40
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.05
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-chloro-2-methylphenyl)-2-propan-2-ylguanidine
CID 116511708
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
propan-2-yl N-(4-bromo-2,3-dichlorophenyl)carbamate
CID 107788701
1-amino-3-(2,3-difluorophenyl)-2-propan-2-ylguanidine
CID 116513741
3-(4-bromo-2,3-dichloroanilino)butan-2-ol
CID 107788804
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653
1-amino-3-(2-bromo-4-chlorophenyl)-2-methylguanidine
CID 116510991
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
2-[(4-bromo-2,3-dichlorophenyl)sulfamoyl]propanethioamide
CID 114001919
3-amino-N-(4-bromo-2,3-dichlorophenyl)pentanamide
CID 114001852

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine?
The IUPAC name of 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine (CID 114002324) is 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine is CC(C)/N=C(\NN)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine?
The InChIKey is METVJOSKCWXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrCl2N4/c1-5(2)15-10(17-14)16-7-4-3-6(11)8(12)9(7)13/h3-5H,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine?
1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine has a molecular weight of 340.05 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-bromo-2,3-dichlorophenyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 114002324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).