3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide

C14H22BrIN4O — CID 111076888

IUPAC3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESCN(C)C(=NCCC(=O)Nc1ccc(Br)cc1)N(C)C.I
InChIInChI=1S/C14H21BrN4O.HI/c1-18(2)14(19(3)4)16-10-9-13(20)17-12-7-5-11(15)6-8-12;/h5-8H,9-10H2,1-4H3,(H,17,20);1H
InChIKeyICYPBHFWHMVNAI-UHFFFAOYSA-N
MW469.17 g/mol
LogP2.87
Rot. Bonds4

About 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide

3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide (PubChem CID 111076888) has the molecular formula C14H22BrIN4O and a molecular weight of 469.17 g/mol. Its IUPAC name is 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide
PubChem CID111076888
Molecular FormulaC14H22BrIN4O
Molecular Weight469.17 g/mol
Exact Mass468.00
IUPAC Name3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide
SMILESCN(C)C(=NCCC(=O)Nc1ccc(Br)cc1)N(C)C.I
InChIInChI=1S/C14H21BrN4O.HI/c1-18(2)14(19(3)4)16-10-9-13(20)17-12-7-5-11(15)6-8-12;/h5-8H,9-10H2,1-4H3,(H,17,20);1H
InChIKeyICYPBHFWHMVNAI-UHFFFAOYSA-N
XLogP2.87
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076898
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-(4-bromophenyl)-2-(2,2-dimethylhydrazinyl)acetamide
CID 83014365
3-[[amino-(2-methoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076842
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
3-[[amino-(2-phenylethylamino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076856
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(4-bromophenyl)propanamide;hydroiodide
CID 111076892
3-[benzyl(methyl)amino]-N-(4-bromophenyl)propanamide;hydrochloride
CID 90483527
2-[[2-(4-bromoanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442287
N-(4-bromophenyl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138183

Frequently Asked Questions

What is the IUPAC name of 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide?
The IUPAC name of 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide (CID 111076888) is 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide is CN(C)C(=NCCC(=O)Nc1ccc(Br)cc1)N(C)C.I.
What is the InChIKey of 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide?
The InChIKey is ICYPBHFWHMVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O.HI/c1-18(2)14(19(3)4)16-10-9-13(20)17-12-7-5-11(15)6-8-12;/h5-8H,9-10H2,1-4H3,(H,17,20);1H.
What are the key properties of 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide?
3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide has a molecular weight of 469.17 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(dimethylamino)methylideneamino]-N-(4-bromophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111076888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).