2-[(3-bromophenyl)methyl-methylamino]butanehydrazide

C12H18BrN3O — CID 55212097

IUPAC2-[(3-bromophenyl)methyl-methylamino]butanehydrazide
SMILESCCC(C(=O)NN)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-3-11(12(17)15-14)16(2)8-9-5-4-6-10(13)7-9/h4-7,11H,3,8,14H2,1-2H3,(H,15,17)
InChIKeyDTZYCISPENCEHL-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.65
Rot. Bonds5

About 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide

2-[(3-bromophenyl)methyl-methylamino]butanehydrazide (PubChem CID 55212097) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]butanehydrazide
PubChem CID55212097
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]butanehydrazide
SMILESCCC(C(=O)NN)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3O/c1-3-11(12(17)15-14)16(2)8-9-5-4-6-10(13)7-9/h4-7,11H,3,8,14H2,1-2H3,(H,15,17)
InChIKeyDTZYCISPENCEHL-UHFFFAOYSA-N
XLogP1.65
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
2-[furan-3-ylmethyl(methyl)amino]butanehydrazide
CID 63584965
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
(2R)-N-tert-butyl-2-[(3-hydroxyphenyl)methyl-methylamino]butanamide
CID 124757849
3-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573622
2-N-[(3-bromophenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
CID 62461288
2-[(3-methoxyphenyl)methyl-methylamino]butanamide
CID 62899149
2-[methyl-[(4-methylphenyl)methyl]amino]pentanehydrazide
CID 83047917
(2S)-2-amino-N-[(3-bromophenyl)methyl]butanamide;hydrochloride
CID 119279834
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 112685371
(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
CID 100730978
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide (CID 55212097) is 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide is CCC(C(=O)NN)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide?
The InChIKey is DTZYCISPENCEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-11(12(17)15-14)16(2)8-9-5-4-6-10(13)7-9/h4-7,11H,3,8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide?
2-[(3-bromophenyl)methyl-methylamino]butanehydrazide has a molecular weight of 300.20 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]butanehydrazide is sourced from PubChem (CID 55212097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).