1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine

C12H17Br2N5 — CID 168601655

IUPAC1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine
SMILESCCCCc1cc(Br)c(/N=C(/N)N=C(N)N)c(Br)c1
InChIInChI=1S/C12H17Br2N5/c1-2-3-4-7-5-8(13)10(9(14)6-7)18-12(17)19-11(15)16/h5-6H,2-4H2,1H3,(H6,15,16,17,18,19)
InChIKeyNEHWILUTAIZCKA-UHFFFAOYSA-N
MW391.11 g/mol
LogP2.77
Rot. Bonds4

About 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine

1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine (PubChem CID 168601655) has the molecular formula C12H17Br2N5 and a molecular weight of 391.11 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine
PubChem CID168601655
Molecular FormulaC12H17Br2N5
Molecular Weight391.11 g/mol
Exact Mass388.99
IUPAC Name1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine
SMILESCCCCc1cc(Br)c(/N=C(/N)N=C(N)N)c(Br)c1
InChIInChI=1S/C12H17Br2N5/c1-2-3-4-7-5-8(13)10(9(14)6-7)18-12(17)19-11(15)16/h5-6H,2-4H2,1H3,(H6,15,16,17,18,19)
InChIKeyNEHWILUTAIZCKA-UHFFFAOYSA-N
XLogP2.77
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

1-(diaminomethylidene)-2-(2,6-dibromo-4-ethylphenyl)guanidine
CID 168601891
2-azido-1,3-dibromo-5-butylbenzene
CID 151556371
1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
CID 168605688
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
(3E)-3-hydrazinylidene-N-(2,4,6-tributylphenyl)butan-2-imine
CID 172962172
2-(4-chloro-2,6-diethylphenyl)-1-(diaminomethylidene)guanidine
CID 23348887
7-bromo-5-butyl-2-methyl-1,3-benzoxazole
CID 82233379
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
CID 168605577
2-bromo-5-butyl-1,3-dimethylbenzene
CID 67873453
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
3,5-dibutylphenol
CID 15936149
2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605685

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine (CID 168601655) is 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine is CCCCc1cc(Br)c(/N=C(/N)N=C(N)N)c(Br)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine?
The InChIKey is NEHWILUTAIZCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2N5/c1-2-3-4-7-5-8(13)10(9(14)6-7)18-12(17)19-11(15)16/h5-6H,2-4H2,1H3,(H6,15,16,17,18,19).
What are the key properties of 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine?
1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine has a molecular weight of 391.11 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine is sourced from PubChem (CID 168601655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).